Medicine formula adjusting method
By constructing drug formulation groups, analyzing the physicochemical reactions and byproduct accumulation during the decoction of traditional Chinese medicine, and selecting appropriate decoction parameters and environment, the problems of drug performance and byproduct control during the decoction process of traditional Chinese medicine were solved, and the improvement of drug performance assurance and byproduct control was achieved.
Patent Information
- Authority / Receiving Office
- CN · China
- Patent Type
- Applications(China)
- Current Assignee / Owner
- CHENGDE MEDICAL UNIV
- Filing Date
- 2026-01-20
- Publication Date
- 2026-05-01
AI Technical Summary
There are problems with insufficient protection of drug performance and poor control of by-products during the decoction process of traditional Chinese medicine. Especially when decocting at home, the uncertainty of the physicochemical reaction of compounds leads to the enhancement or reduction of efficacy, and the difference in decoction environment affects the performance of drugs.
By constructing drug formulation groups, obtaining the types and required concentrations of reactant components, analyzing the physicochemical reactions and byproduct accumulation rates during decoction, establishing the correlation between decoction parameters and alternative formulations, selecting the usable formulation with the least byproducts, ensuring that the concentration of effective ingredients is not lower than the requirements, and controlling the generation of byproducts.
It improves the ability to ensure drug performance, enhances the accuracy of drug formulation, reduces the accumulation of by-products, and ensures drug safety and efficacy.
Smart Images
Figure CN121964048A_ABST
Abstract
Description
Technical Field
[0001] This application belongs to the field of smart healthcare technology, specifically, it relates to a method for adjusting drug formulations. Background Technology
[0002] While my country has a large number of existing prescriptions for traditional Chinese medicine (TCM), these prescriptions are largely based on experience, which significantly limits their development towards quantification and technological support. To address this issue, the TCM field has begun to move towards formulating prescriptions based on effective components, which has improved the rationality of prescription settings to some extent and even allowed for the appropriate optimization of some traditional prescriptions. However, several problems remain in current prescription adjustments. First, the decoction process of TCM involves a significant "black box" phenomenon, with numerous physicochemical reactions occurring. These reactions may enhance or reduce efficacy, or even produce toxic substances; analysis based solely on effective components is insufficient to eliminate these possibilities. Second, different decoction environments lead to variations in water temperature, decoction time, and other conditions, all of which affect the properties of the medicine. Current prescriptions fail to adequately address these environmental factors. Finally, the control of byproducts is insufficient, especially when patients and their families decoct the medicine themselves, making this problem particularly likely.
[0003] Therefore, how to solve the problems of insufficient drug performance assurance and poor control of by-products in drug formulation adjustment is a technical problem that urgently needs to be solved by those skilled in the art. Summary of the Invention
[0004] To address the shortcomings in drug performance assurance and poor byproduct control in existing technologies, this application discloses the following technical solution: A method for adjusting a drug formulation, the method comprising: Based on the desired effective components of the drug formulation, obtain the types of reactant components and the required concentrations of reactants; Based on the required types of reactant components, a drug formulation group is constructed; Configure alternative formulations according to the drug formulation group and obtain the by-product types; Obtain the cumulative rate of all the by-product types under different decoction conditions, and establish the correlation between the decoction parameters of the medicinal materials in the drug formulation group and the alternative formulations; Based on the desired effective components and decoction parameters of the drug formulation, an usable formulation is obtained from the alternative formulations; The goal is to obtain a drug formulation that minimizes the accumulation of byproducts while ensuring that the actual concentration of the active ingredient is not lower than the concentration of the active ingredient in the desired drug formulation.
[0005] Optionally, obtaining the reactant component type and required reactant concentration based on the desired effective components of the drug formulation includes: Based on the desired effect of the drug, obtain the active ingredients and concentrations of the drug formulation to obtain the effective components of the drug formulation; Based on the effective components, the reactant component types are obtained; Based on the effective component concentration, the reaction mode between reactants during decoction is obtained, and the required reactant concentration when the decoction environment is stable is obtained.
[0006] Optionally, constructing a drug formulation group based on the required reactant component types includes: Based on the types of reactant components, medicinal materials that can provide reactant components are obtained to obtain candidate medicinal materials; The types of compounds released during the decoction of the candidate medicinal materials were analyzed, and the medicinal materials with the lowest by-product yield and the highest reactant component yield per unit weight were selected to obtain the target medicinal materials. The target medicinal material is set into the formula group to obtain a preset drug formula group; Obtain byproducts during the decoction of the preset drug formula group, and obtain compounds that can reduce byproducts to obtain auxiliary compounds; Based on the auxiliary compound, auxiliary medicinal materials are obtained and added to the preset medicinal material formula group to obtain a drug formula group.
[0007] Optionally, setting the target medicinal material into the formula group to obtain a preset drug formula group includes: The maximum reactant yield of the target medicinal material is obtained when the decoction environment is stable. Based on the maximum reactant yields of all of the above, obtain the minimum weight and target medicinal material weight ratio for each target medicinal material; Based on the minimum weight and weight ratio of each target medicinal material, and the required concentration ratio of all reactants, a preset drug formulation group is established.
[0008] Optionally, the step of obtaining auxiliary medicinal materials based on the auxiliary compound and adding them to the preset medicinal material formula group to obtain a drug formula group includes: Obtain the aforementioned auxiliary compound and obtain alternative auxiliary medicinal materials; Obtain all compounds produced per unit weight of all the aforementioned alternative auxiliary medicinal materials during decoction; Obtain the reaction patterns of all the compounds, byproducts, reactants and active ingredients, and select auxiliary medicinal materials from the candidate auxiliary medicinal materials; The dosage of the auxiliary medicinal material in the preset drug formula group is obtained to establish the drug formula group.
[0009] Optionally, configuring alternative formulations according to the drug formulation group and obtaining by-product types includes: Based on the aforementioned drug formulation group, multiple alternative formulations are configured; Obtain all types of byproducts generated by the drug formulation under decoction conditions.
[0010] Optionally, based on the drug formulation group, multiple alternative formulations are configured, including: The medicinal material with the smallest weight proportion in the drug formulation group is selected, and its weight is adjusted to obtain multiple alternative formulations. The number of portions of the alternative recipes and the number of cooking environments are the same to ensure that each cooking environment corresponds to all the alternative recipes; Establish the correspondence between the frying environment and the alternative recipes.
[0011] Optionally, obtaining the cumulative rate of all the byproduct types under different decoction environments and establishing the correlation between the decoction parameters of the medicinal materials in the drug formulation group and the alternative formulations includes: Obtain the by-product accumulation rate of each alternative recipe under different cooking environments, and establish the by-product accumulation rate curve for each alternative recipe; Obtain the by-product accumulation rate curve for each candidate recipe and the corresponding decoction time for the candidate recipe when the maximum allowable amount of by-products is reached. Record the cooking environment and cooking time for each alternative recipe to obtain cooking parameters.
[0012] Optionally, obtaining a usable formula from the candidate formulas based on the desired effective components and decoction parameters of the drug formulation includes: Obtain the active ingredient concentration change curves of all alternative formulations in the corresponding decoction environment; Based on the decoction time in the decoction parameters, obtain the effective ingredient concentration of all candidate formulations when the decoction time is reached; Obtain all alternative formulas from which the effective ingredient concentration of the drug formula is not lower than the required effective ingredient concentration under the corresponding decoction parameters, so as to obtain a usable formula.
[0013] Optionally, obtaining the available formulation with the minimum accumulation of byproducts when the actual effective ingredient concentration is not lower than the desired effective ingredient concentration in the effective components of the drug formulation, to obtain the drug formulation, includes: Obtain the concentration change curves of active ingredients in all available formulas, and obtain the decoction time when the concentration of active ingredients reaches the required concentration of active ingredients in the drug formula, so as to obtain the effective ingredient concentration threshold time. Obtain the value in the byproduct accumulation rate curve at the effective ingredient concentration threshold time to obtain the byproduct accumulation amount; Obtain the usable formula with the lowest cumulative amount of by-products, and simultaneously associate it with the corresponding decoction environment and decoction time to obtain the drug formula.
[0014] The beneficial effects of this application include: 1. Improved drug performance assurance capability. In the technical solution of this application, the decoction time for the final obtained drug formula is also determined. Under this condition, it can be ensured that the obtained drug can obtain a sufficient amount of effective components of the drug formula within the decoction time by controlling the decoction time and determining the weight of the medicinal materials in the formula, thereby improving the drug performance assurance capability.
[0015] 2. Improved accuracy in drug formulation construction. In the technical solution of this application, by obtaining the desired effective components of the drug formulation, analyzing the weight ratio of various medicinal materials, and determining the final formulation based on this weight ratio, this method can ensure that the reactants of the medicinal materials can undergo physicochemical reactions to the maximum extent, thereby avoiding waste caused by excessive dosage of a certain medicinal material and excessive levels of non-effective components.
[0016] 3. Improved effectiveness in controlling drug byproducts. In the technical solution of this application, in addition to analyzing the weight of various medicinal materials in the formula, the decoction time and decoction environment parameters are also introduced during the adjustment of the drug formula. This allows for the determination of the byproduct generation parameters that may be caused by these two factors during the formula processing. Finally, the decoction time and decoction environment data are integrated into the formula to reduce the accumulation of drug byproducts and achieve effective control of drug byproducts. Attached Figure Description
[0017] To more clearly illustrate the technical solutions in the embodiments of this application or the prior art, the accompanying drawings used in the embodiments of this application or the prior art will be briefly introduced below. Obviously, the following description is only some embodiments of this application. For those skilled in the art, other drawings can be obtained based on these drawings without creative effort. The drawings are used to provide a further understanding of this disclosure and constitute a part of the specification. They are used together with the following detailed description to explain this disclosure, but do not constitute a limitation of this disclosure. In the drawings: Figure 1 A flowchart of a drug formulation adjustment method provided in this application embodiment; Figure 2 A byproduct accumulation rate curve of a certain alternative formulation in a drug formulation adjustment method provided in this application embodiment; Figure 3 This is a concentration curve of the active ingredient in a drug formulation for a drug formulation adjustment method provided in this application embodiment. Detailed Implementation
[0018] The technical solutions of the embodiments of this application will be clearly and completely described below with reference to the accompanying drawings. Obviously, the described embodiments are only a part of the embodiments of this application, and not all of them. Based on the embodiments of this application, all other embodiments obtained by those skilled in the art without creative effort are within the scope of protection of this application. Furthermore, in the embodiments of this application, "first," "second," etc., are used to distinguish similar objects and are not necessarily used to describe a specific order or sequence.
[0019] In traditional Chinese medicine (TCM) formulation, the selection of medicinal materials follows the principles of "principal, assistant, adjuvant, and guide" and "harmony of the seven emotions," with the core aim of enhancing efficacy and reducing toxic substances. These principles are essentially abstract expressions of physicochemical reactions. During the decoction of TCM herbs, the compounds produced may undergo redox reactions, hydrolysis, and other reactions. Different compounds may react to form precipitates or salts, resulting in physicochemical reactions within or between the compounds themselves. These reactions can interact with each other, but laboratory testing can confirm these reactions. Currently, the field of TCM has begun researching these reactions and applying them to subsequent drug formulation adjustments. However, simply identifying potential chemical reactions is insufficient to determine specific adjustments to drug formulations; therefore, other information is needed to improve the rationality of drug formulation adjustments.
[0020] To address the problems existing in the prior art, this application discloses a method for adjusting a drug formulation, such as... Figure 1 The diagram shown is a flowchart of a drug formulation adjustment method provided in an embodiment of this application. Specifically: S110. Based on the desired effective components of the drug formulation, obtain the reactant component types and required reactant concentrations.
[0021] S120. Based on the required types of reactant components, construct a drug formulation group.
[0022] S130. Obtain information on the physicochemical reactions of all reactants or other reactants during the decoction process of the drug formulation group, and obtain the accumulation rate of by-products in the decoction.
[0023] S140. Based on the accumulation rate of the by-products and the maximum allowable amount of by-products, establish the correlation between the decoction parameters of the medicinal materials in the drug formulation group and the alternative formulations.
[0024] S150. Based on the desired effective components and decoction parameters of the drug formulation, obtain an available formulation from the alternative formulations.
[0025] S160. Obtain the usable formula with the smallest accumulation of byproducts when the actual effective ingredient concentration is not lower than the effective ingredient concentration in the expected drug formulation.
[0026] The purpose of the above steps is to achieve high-precision adjustment of the drug formula, reduce the accumulation of by-products, avoid harmful toxic effects on the body after drug decoction, and improve the performance assurance of the drug, that is, to ensure that the effective components of the drug formula can meet the requirements.
[0027] The following will provide a detailed explanation of all the steps above: As described in step S110, the purpose of this step is to determine the intended effective component in the drug formulation, after which the drug formulation needs to be constructed based on this component information. Specifically: S111. Based on the desired effect of the drug, obtain the active ingredient and concentration of the active ingredient in the drug formulation to obtain the effective component of the drug formulation.
[0028] The purpose of this step is to determine the active ingredient that the drug formulation needs to generate, so that the corresponding reactants can be determined based on the active ingredient.
[0029] Among these, the goal is to determine the effects of medications needed to address the patient's symptoms.
[0030] Among them, based on the effect achieved by the drug, the effective ingredient that achieves the effect, and the concentration of the effective ingredient during treatment.
[0031] The reason for determining the concentration of the active ingredient is that if the determination is based on the content of the active ingredient, it is very likely that the concentration of the active ingredient in the medicine solution will be too low, requiring an excessive amount of medicine solution to be ingested at one time, which is obviously unreasonable. Therefore, it is necessary to determine the concentration of the active ingredient.
[0032] Among them, the effective component type and effective component concentration obtained are combined to form the effective component.
[0033] S112. Based on the effective components, obtain the reactant component types.
[0034] The purpose of this step is to obtain the effective components and then to address the reactants present therein.
[0035] Among them, regarding the type of reactants, one type is the effective component that is ultimately generated under conditions such as oxidation-reduction reaction or hydrolysis. In this case, it is necessary to analyze the type of reactants under this reaction condition.
[0036] In cases where multiple reactants need to react to obtain an effective component, the type of reactant involved in the reaction is determined to obtain the reactant type.
[0037] S113. Based on the effective component concentration, obtain the reaction mode between reactants during decoction, and obtain the required reactant concentration when the decoction environment is stable.
[0038] The purpose of this step is to determine the proportion of the cleavage reactants by obtaining the concentration of the active ingredient and the equation for generating the active ingredient.
[0039] This includes obtaining the concentration of the effective component, the formation equation of the effective component, and the ratio of the concentration of the effective component to the concentration of the reactant component.
[0040] After obtaining the ratio relationship, it is necessary to calculate the reactant concentration. At this time, the product of the concentration of the effective component and the ratio can be directly obtained.
[0041] In the process of decocting medicines, the rate of reaction production varies with the water temperature. Therefore, under these circumstances, the reactants can be stably produced from the medicinal materials and participate in the reaction only when the decoction environment is stable.
[0042] The beneficial effect of step S110 is that by determining the effective components, the parameters of the reactants are determined, which ensures that the proportions of various reactants are appropriate, so as to ensure that the proportions of various medicinal materials in the drug formulation are reasonable.
[0043] As described in step S120, the purpose of this step is to determine the drug formulation group based on the required reactant concentration after obtaining the concentration data, and then to screen out suitable drug formulations. Specifically: S121. Based on the types of reactant components, obtain medicinal materials that can provide reactant components to obtain candidate medicinal materials.
[0044] The purpose of this step is to obtain the source medicinal materials of the reactants needed in the decoction of the medicine, based on the types of reactant components required, and to select usable alternative medicinal materials from them.
[0045] Among them, based on the component type of the reactants, medicinal materials that can produce the component type of the reactants are obtained.
[0046] The selection of medicinal materials can be based on existing research materials.
[0047] For some reactants, which can be provided by a variety of medicinal materials, all of these medicinal materials are identified to obtain candidate medicinal materials.
[0048] S122. Analyze the types of compounds released during the decoction of the candidate medicinal materials, and select the medicinal material with the lowest by-product yield and the highest reactant component yield per unit weight to obtain the target medicinal material.
[0049] The purpose of this step is to screen the medicinal materials, considering that the drug formulation aims to obtain a certain effective component and reduce the output of by-products, and that multiple medicinal materials may provide a certain reactant.
[0050] The term "byproduct" refers to the reaction products, or substances that are not effective ingredients but can cause harm to the human body.
[0051] Among them, the condition for the lowest by-product output is that the by-product output rate or the herb with the lowest output concentration during decoction is the one that is produced under stable decoction conditions.
[0052] In some embodiments, it is also necessary to calculate the reactant production rate / by-product production rate, and select the medicinal material corresponding to the largest value from the results, and determine the medicinal material as the target medicinal material.
[0053] This requires obtaining the target medicinal materials corresponding to all reactant component types, which in effect determines the types of medicinal materials included in the drug formulation.
[0054] S123. Set the target medicinal material into the formula group to obtain a preset drug formula group.
[0055] The purpose of this step is, after determining the types of medicinal materials included in the drug formula, to determine the quantities of these materials used, so that further drug preparation can be carried out based on this parameter. Specifically: S1231. Obtain the maximum reactant yield of the target medicinal material when the decoction environment is stable.
[0056] The purpose of this step is to obtain the maximum yield of reactants that the selected target medicinal materials can produce during the decoction process, in order to determine the weight ratio of each type of target medicinal material.
[0057] The reason for determining that the decoction environment is stable and that the maximum reactant yield is reached is that the decoction time tends to stabilize as time goes on. After a certain time, usually when the water boils, the decoction environment remains stable, and the reactants produced at this time will continue to be produced until the maximum yield is reached.
[0058] In this process, once all the target medicinal materials have reached a stable decoction environment, continuous decoction is carried out while maintaining this environment until the reactants reach their maximum output.
[0059] The detection of maximum output can be carried out based on laboratory testing, and the specific testing process can be achieved through methods such as weighing after drying or chromatographic detection. This application does not limit the specific testing process.
[0060] S1232. Based on the maximum reactant yield of all the above, obtain the minimum weight and target medicinal material weight ratio of each target medicinal material.
[0061] The purpose of this step is to determine the minimum input amount of each type of target medicinal material based on the maximum reactant output of each type of target medicinal material, so as to obtain the input ratio.
[0062] This includes obtaining the required concentration of each reactant and obtaining the concentration of the reactants produced by the target medicinal material.
[0063] This involves obtaining the weight of reactants at the required concentration per unit volume of water.
[0064] Among them, the weight of reactants produced per unit weight of target drug in a unit volume of water is obtained.
[0065] The method involves obtaining the ratio of reactant weight required to reactant weight produced per unit volume of water, and multiplying this ratio by the unit weight to obtain the minimum target medicinal material weight per unit volume of water for each target medicinal material.
[0066] The process involves obtaining the ratio of the volume of the produced drug solution to the volume of a unit of water for each drug, and multiplying this ratio by the minimum weight of the target medicinal material per unit volume of water for each target medicinal material. The result is the minimum weight of each target medicinal material.
[0067] The ratio of the minimum weights of all target medicinal materials is obtained by taking the ratio of the minimum weights of all target medicinal materials.
[0068] S1233. Based on the minimum weight and weight ratio of each target medicinal material, and the required concentration ratio of all reactants, establish a predicted drug formulation group.
[0069] The purpose of this step is to construct all applicable drug formulation groups to obtain drug formulation groups that can be used as alternatives.
[0070] Among them, the configuration rules for the target medicine are determined based on the weight ratio of the target medicinal materials.
[0071] In this case, if the weight of all target medicinal materials in the obtained drug configuration result is not less than the minimum weight of the target medicinal materials, the configuration result is considered usable.
[0072] The configuration results need to be further verified to ensure that the reactant concentrations of all target medicinal materials are not lower than the required reactant concentrations during decoction. Only when the reactant concentrations of all target medicinal materials are not lower than the required reactant concentrations can the configuration results be used as a preset drug formulation group.
[0073] S124. Obtain the byproducts during the decoction of the preset drug formula group, and obtain compounds that can reduce the byproducts to obtain auxiliary compounds.
[0074] The purpose of this step is to obtain all the byproducts that can be produced after processing the pre-defined drug formulation group, in order to determine the compounds that can be used during the treatment of the byproducts.
[0075] Among them, the various physicochemical reactions and reactant types that can be generated during the decoction of the preset drug formula group are obtained, and the products generated in the decoction environment are obtained.
[0076] The study analyzes the effects of all generated products on the human body to determine whether such products are byproducts.
[0077] In some embodiments, after and during the decoction process of a preset drug formula group, samples of the decoction can be taken directly and the components can be analyzed to obtain byproducts.
[0078] Among them, obtaining a compound that can react with the byproducts generated during the decoction process to reduce the content of byproducts yields an auxiliary compound.
[0079] S125. Based on the auxiliary compound, obtain auxiliary medicinal materials and add them to the preset medicinal material formula group to obtain a drug formula group.
[0080] The purpose of this step is twofold: firstly, theoretically, there can be a vast number of possible combinations in the obtained pre-defined medicinal herb formula, requiring narrowing down the possibilities; secondly, this application aims to improve the processing capacity for byproducts, therefore introducing new medicinal materials to pre-treat the formula. Specifically: S1251. Obtain the auxiliary compound and obtain alternative auxiliary medicinal materials.
[0081] The purpose of this step is to screen various auxiliary medicinal materials that can be added to the preset medicinal material formula group and to determine the availability of the medicinal materials.
[0082] Among these, the auxiliary compounds obtained are acquired, and medicinal materials that can produce such auxiliary compounds during the decoction process are obtained.
[0083] This involves acquiring all medicinal materials capable of producing auxiliary compounds to obtain all candidate auxiliary medicinal materials.
[0084] In some embodiments, it is also necessary to determine the yield of auxiliary compounds from the auxiliary medicinal materials, which needs to reach a certain quantity, and in addition, it is necessary to completely eliminate the production of substances that are toxic to the human body.
[0085] S1252. Obtain all compounds produced per unit weight of all the aforementioned alternative auxiliary medicinal materials during decoction.
[0086] The purpose of this step is to further screen these alternative auxiliary medicinal materials after obtaining them.
[0087] This requires obtaining analysis of all compounds that can be generated during the decoction of the candidate auxiliary medicinal materials.
[0088] The determination includes all compounds, including those produced during water heating and other processing.
[0089] In addition, the amount of compound produced also needs to be analyzed to determine the total amount that can be produced per unit weight.
[0090] Among these, it is necessary to analyze whether any of the compounds produced by the auxiliary medicinal materials will react with the reactants or active ingredients to reduce their content, or even produce new byproducts after the reaction. If such a reaction occurs, the medicinal materials containing such compounds will be removed from the auxiliary medicinal materials.
[0091] Regarding all the compounds generated, the types of compounds produced can be determined based on existing research results.
[0092] S1253. Obtain the reaction patterns of all the compounds, byproducts, reactants and active ingredients, and select auxiliary medicinal materials from the candidate auxiliary medicinal materials.
[0093] The purpose of this step is to obtain the specific reaction patterns of all compounds and byproducts, and to screen candidate auxiliary medicinal materials.
[0094] This requires obtaining the specific reaction methods of all compounds with byproducts, reactants and active ingredients, including complexation, redox, precipitation, etc.
[0095] Among these, it is necessary to obtain alternative auxiliary medicinal materials that can reduce by-products, do not react with reactants and / or active ingredients, and do not generate new by-products.
[0096] The optimal choice is a medicinal material that enhances the effectiveness of the active ingredients (such as by forming complexation reactions) while reducing byproducts and preventing the formation of new byproducts.
[0097] Among them, the auxiliary medicinal materials are obtained by selecting usable medicinal materials from all the candidate auxiliary medicinal materials.
[0098] In some embodiments, various auxiliary medicinal materials can also be obtained, but it is necessary to ensure that the content of by-products is reduced after their addition, without generating new by-products, while improving the efficacy.
[0099] S1254. Obtain the dosage of the auxiliary medicinal material in the preset drug formula group to establish the drug formula group.
[0100] The purpose of this step is to determine the dosage of auxiliary medicinal materials, which is used to determine the dosage of auxiliary medicinal materials in the preset drug formula group, so as to obtain the drug formula group.
[0101] This involves obtaining the content of auxiliary compounds produced per unit weight of auxiliary medicinal materials.
[0102] The determination of the dosage of auxiliary medicinal materials is based on the target medicinal material weight ratio of the preset drug formula group, and the total amount of by-products generated in the preset drug formula group per unit weight. Based on the dosage of auxiliary medicinal materials per unit weight, the dosage of auxiliary medicinal materials in the preset drug formula group per unit weight is determined, and the drug formula group is obtained at this time.
[0103] In fact, the drug formulation group is a formulation that clearly displays the weight ratio of all medicinal materials used in the drug formulation.
[0104] The beneficial effect of step S120 is that by constructing a drug formulation group, the weight ratio of all medicinal materials added in the formulation can be determined, and then the actual usable drug formulation can be obtained and optimized based on the weight ratio.
[0105] As described in step S130, the purpose of this step is to determine that even when auxiliary medicinal materials are introduced during the decoction process, certain byproducts will still be generated. However, the accumulation rate of these byproducts varies under different decoction conditions. Based on this information, the accumulation amount and the byproduct formation time can be determined. Specifically: S131. Based on the drug formulation group, configure multiple alternative formulations.
[0106] The purpose of this step is to consider that the types of byproducts that can be produced in the formula, as well as the accumulation rate of these byproducts, may vary under different cooking conditions. Therefore, all this information needs to be analyzed to construct multiple alternative formulas, which will then be tested. Specifically: S1311. Take the medicinal material with the smallest weight proportion in the drug formula group and adjust the set weight of the medicinal material with the smallest weight proportion to obtain multiple alternative formulas.
[0107] The purpose of this step is to define the processing method for a specific single-drug formulation, thereby determining how to determine it.
[0108] Among them, the medicinal material with the smallest weight proportion in the drug formulation group is the benchmark medicinal material.
[0109] After obtaining the reference medicinal material, the weight ratio of other medicinal materials to the weight ratio of the reference medicinal material is obtained to determine the weight ratio of other medicinal materials to the reference medicinal material.
[0110] Among them, by setting the weight of the medicinal material with the smallest weight proportion, multiple alternative formulas can be obtained based on the set weight.
[0111] After obtaining the set weight of the medicinal material with the smallest weight proportion, the drug formula is set according to the weight proportion of the medicinal materials in the drug formula group, thereby obtaining multiple alternative formulas.
[0112] S1312. Set the number of portions of the alternative recipes and the number of cooking environments to ensure that each cooking environment corresponds to all alternative recipes.
[0113] The purpose of this step is to ensure that all decoction environments can be used for the analysis of all acquired alternative formulations, which obviously requires setting the drug formulation based on the number of decoction environments.
[0114] In this process, the number of cooking environments to be configured must be such that each cooking environment has an identical number of alternative recipes that are not less than an integer multiple of 1. In other words, each cooking environment corresponds to one or more alternative recipes of the same weight.
[0115] This requires ensuring that all alternative recipes can be processed and cooked in every cooking environment.
[0116] S1313. Establish the correspondence between the frying environment and the alternative recipes.
[0117] The purpose of this step is to establish the correspondence between each cooking environment and the alternative recipe, so as to determine the influence of the alternative recipe on the cooking environment.
[0118] This can be achieved by establishing all alternative recipes corresponding to the frying environment, and the parameters of the alternative recipes need to be labeled.
[0119] In this process, the correspondence between the frying environment and the alternative recipes is recorded to establish the correspondence between the frying environment and the alternative recipes.
[0120] S132. Obtain all types of byproducts generated by the drug formulation group under decoction conditions.
[0121] The purpose of this step is that, after obtaining the drug formulation group, which is essentially only theoretically expected to reduce the amount of by-products and only analyzes the by-products that will theoretically be produced, it is necessary to actually determine the types of by-products, considering the "black box" behavior during the important decoction period.
[0122] It is necessary to determine the types of byproducts that can be produced under different cooking conditions.
[0123] The decoction environment mainly includes boiling point, decoction time, and heating rate. The reason for considering the decoction environment is that different decoction environments may produce different types of byproducts. For example, when the heating rate is slow, some saponins, which are harmful to the human body, are more likely to appear. At higher temperatures, these substances will hydrolyze or undergo other physicochemical reactions, resulting in their content being negligible. Therefore, this information needs to be determined.
[0124] This requires obtaining the types of byproducts produced by each alternative formula under different cooking conditions. The types of byproducts can be obtained through laboratory testing and other methods, and this application does not impose any restrictions.
[0125] The beneficial effect of step S130 is that it introduces the element of the drug decoction environment to determine the impact of the drug decoction environment on the effectiveness of the drug formulation and the by-products, thereby giving a deeper consideration to the impact of the drug processing environment.
[0126] As described in step S140, the purpose of this step is to determine the accumulation rate of these byproducts after determining the types of byproducts obtained, to determine the accumulation amount of these different byproducts based on this parameter, and to lay the foundation for subsequent selection of usable formulations based on this parameter. Specifically: S141. Obtain the by-product accumulation rate of each candidate recipe under different cooking environments, and establish the by-product accumulation rate curve for each candidate recipe.
[0127] The purpose of this step is to determine the accumulation rate curves of various byproducts in all candidate formulations. This process requires detailed recording, and then the total amount of byproducts generated at different times and under different environments can be determined based on this data.
[0128] Among them, the accumulation rate of byproducts of all candidate formulas under different decoction conditions is measured. Specifically, the accumulation rate can be determined by a continuous accumulation measurement method to obtain the accumulation rate of byproducts at different time points.
[0129] For each frying environment, different byproduct accumulation rates are established for different frying time points.
[0130] Specifically, for each frying environment, the frying environment parameters corresponding to different frying time points can be obtained.
[0131] S142. Obtain the decoction time of each candidate recipe when the by-product accumulation rate curve reaches the maximum allowable amount of by-products.
[0132] Among these, the maximum permissible amount of each byproduct is determined based on the degree of harm it causes to the human body.
[0133] Specifically, based on the byproduct accumulation rate curve of each candidate formulation, the cumulative amount of the candidate formulation at different time points is calculated.
[0134] For each candidate formulation, the byproduct accumulation rate curve is fitted, and the fitting equation for the curve is obtained. f ( t ).
[0135] Based on the obtained fitting equation, the relationship between the cumulative amount of by-products and time is calculated, and this equation can be expressed as: , in, C p Indicates time t The amount of by-products accumulated over time; tThis represents the time on the byproduct accumulation rate curve.
[0136] Among them, obtaining C q Time corresponding to reaching the maximum permissible amount of by-products t This is to obtain the cooking time and corresponding cooking environment for the alternative recipe.
[0137] In this process, it is necessary to determine the cumulative amount of all by-products. When any by-product reaches the maximum allowable amount corresponding to the by-product, the decoction time is used as the decoction time of the alternative formula.
[0138] like Figure 2 The figure shown is a byproduct accumulation rate curve of a certain alternative formulation in a drug formulation adjustment method provided in this application embodiment. It has 4 decoction environments. By calculating the area of the curve and the horizontal axis in each decoction environment, the accumulation amount of byproducts in the corresponding time period can be determined.
[0139] S143. Record the frying environment and frying time for each alternative recipe to obtain frying parameters.
[0140] The purpose of this step is to determine the relationship between different cooking parameters and alternative recipes after obtaining the correlation between the cooking environment and cooking time.
[0141] In this process, each cooking environment and its corresponding cooking time are combined and processed together, and these two sets of data with corresponding relationships are called cooking parameters.
[0142] In some embodiments, each cooking parameter is associated with a corresponding alternative recipe to obtain the association between cooking parameters and alternative recipes.
[0143] The beneficial effect of step S140 is that by establishing a correspondence between the decocting environment and decocting time corresponding to the candidate formulas, the decocting parameters corresponding to different candidate formulas can be determined based on this correspondence. In particular, this method can be used to determine the decocting time required for different candidate formulas, and then the formulas can be further screened based on the decocting time.
[0144] As described in step S150, the purpose of this step is to select the most effective formulation from all candidate formulations, provided that the amount of byproducts generated in the candidate formulations does not exceed the maximum allowable value for byproducts, i.e., while ensuring drug safety. Specifically: S151. Obtain the active ingredient concentration change curves of all alternative formulas in the corresponding decoction environment.
[0145] The purpose of this step is that although the mass ratio of various medicinal materials has been obtained in the drug formulation, this ratio is actually the mass ratio after reaching the maximum decoction time. However, in many cases, especially when patients decoct the medicine themselves, it is often impossible to control the reactants to reach the maximum output, which can lead to a certain degree of decreased efficacy. Therefore, supplementation is needed in this process. The most common way to supplement is to increase the weight of the medicinal materials, but this is very likely to lead to excessively high by-product content. Therefore, simply increasing the weight of the medicinal materials is not enough; it is necessary to analyze the range of weight values. The purpose of this step is to lay the foundation for the subsequent selection of drug weights.
[0146] In the process of decocting all the alternative recipes, the concentration of the effective ingredients produced is recorded, and curves are obtained.
[0147] For each obtained curve of effective components, the decoction environment must be recorded.
[0148] The concentration of the active ingredient can be determined by laboratory testing methods such as chromatography, or it can be determined based on the accumulation rate of the active ingredient. This application does not impose any restrictions on this method.
[0149] S152. Based on the decoction time in the decoction parameters, obtain the effective ingredient concentration of all candidate formulas when the decoction time is reached.
[0150] The purpose of this step is to determine the concentration of effective components that can be obtained within this time period, based on the obtained decoction time data.
[0151] In the obtained effective ingredient concentration curve, the decoction time is marked. Obviously, the marked time is determined based on the decoction time in step S140.
[0152] The obtained decoction time is essentially a constraint in the analysis of the concentration of effective ingredients and cannot be modified.
[0153] like Figure 3 The figure shown is a concentration curve of the active ingredient in a drug formulation of a drug formulation adjustment method provided in an embodiment of this application.
[0154] S153. Obtain all alternative formulas from which the effective ingredient concentration of the drug formula is not lower than the required effective ingredient concentration of the drug formula under the corresponding decoction parameters, so as to obtain a usable formula.
[0155] The purpose of this step is to analyze the concentration of active ingredients in each drug formulation corresponding to the decoction parameters among all the candidate formulations obtained, and to ensure that the mass of by-products within the decoction parameters is not higher than the maximum allowable amount of by-products, which means that the safety of the drug can be guaranteed. In the specific formulation selection, this is to ensure the efficacy of the drug.
[0156] Among them, the concentration of effective components in the decoction is determined by the obtained effective component concentration curve when the decoction time is reached.
[0157] This requires comparing the obtained concentration of the active ingredient with the required concentration of the active ingredient in the drug formulation; only when the former is not lower than the latter can it be selected.
[0158] Among them, such as Figure 3 As shown, this selection method can be directly displayed in the curve graph, ensuring that the concentration of effective ingredients can meet the treatment requirements after the decoction time is reached.
[0159] Among them, when the concentration of the effective ingredient is not lower than the required concentration of the effective ingredient, the candidate formula corresponding to the obtained effective ingredient curve is the usable formula.
[0160] The beneficial effects of step S150 are that it narrows down the range of alternative formulations, reduces the complexity of subsequent processing, and verifies the safety of all alternative formulations, ensuring that the content of byproducts in these formulations will absolutely not cause harm to the human body, especially to patients.
[0161] As described in step S160, the purpose of this step is to finalize the required drug formulation to ensure the rationality of the pharmacy. Specifically: S161. Obtain the concentration change curves of the active ingredients in all available formulas, and obtain the decoction time when the concentration of the active ingredients reaches the required concentration of the active ingredients in the drug formula, so as to obtain the effective ingredient concentration threshold time.
[0162] The purpose of this step is to analyze the minimum decoction time required to achieve the desired therapeutic effect, regardless of the method of drug processing. Generally, drug processing departments or patients themselves expect to achieve the desired effect in a shorter time.
[0163] After obtaining the available recipes, the concentration curves of all these available recipes under different decoction conditions were obtained.
[0164] Among them, the time required for the actual effective ingredient concentration of the available formula to reach the required effective ingredient concentration under different decoction environments is the time when the required effective ingredient concentration is reached first.
[0165] In addition, it is also necessary to consider the situation where some patients tend to use a long-term decoction strategy during the decoction process. There are two constraints in this case: the concentration of by-products and the concentration of effective ingredients.
[0166] For the long-term decoction strategy, it is necessary to obtain the time point when the concentration of the effective ingredient begins to decrease based on the effective ingredient curve in the available formula, and thus obtain the time point when the efficacy decreases.
[0167] In addition, the system obtains the by-product accumulation rate curves for various cooking strategies corresponding to the available formulas, and determines whether the accumulation of any by-product exceeds the maximum allowable amount of that by-product over a certain period of time, in order to obtain the risk time.
[0168] If it is found that the cumulative amount of byproducts has been maintained at a certain value or has begun to gradually decrease before the time point of decline in drug efficacy, and is not higher than the maximum allowable amount, then the risk period is considered to be infinitely long.
[0169] If it is found that the amount of byproducts accumulated after decoction is likely to be lower than the maximum allowable amount after a period of time, the length of that period is analyzed, and it is analyzed whether it is after the point of decline in efficacy. If it is after, the risk period is infinitely long; if it is before, the risk period is the point at which the amount of byproducts first exceeds the maximum allowable amount of byproducts.
[0170] Among them, the time of drug efficacy decline and the time of risk are compared, and the earlier of the two is the time when the required concentration of the effective ingredient is finally reached.
[0171] The time period consisting of the time of the first and last required concentration of the effective ingredient is set as the effective ingredient concentration threshold time. In other words, this concept is essentially a time period.
[0172] S162. Obtain the value in the byproduct accumulation rate curve at the effective ingredient concentration threshold time to obtain the byproduct accumulation amount.
[0173] The purpose of this step is to obtain the amount of byproducts accumulated within the effective ingredient concentration threshold time, in order to determine how to select drug formulations based on the amount of byproducts accumulated in actual processing.
[0174] Among them, the accumulation rate of byproducts in the corresponding decoction environment is obtained within the effective ingredient concentration threshold time.
[0175] The amount of byproduct accumulation is obtained based on the byproduct accumulation rate within the effective ingredient concentration threshold time.
[0176] S163. Obtain the available formula with the lowest cumulative amount of by-products, and simultaneously associate the corresponding decoction environment and corresponding decoction time to obtain the drug formula.
[0177] The purpose of this step is to determine the final drug formulation.
[0178] Among them, after determining the amount of byproduct accumulation corresponding to each decoction environment, the amount of byproduct accumulation is determined for each decoction environment and each available formula when the efficacy reaches its maximum effect or the efficacy can be reached in the shortest time.
[0179] Among them, the formula with the smallest amount of byproduct accumulation is selected from each available formula in each decoction environment, when the maximum medicinal effect is reached and the shortest time to reach the medicinal effect is achieved.
[0180] The so-called efficacy is actually the concentration of the active ingredient.
[0181] This allows for the creation of all drug formulation combinations corresponding to a given decoction environment, as well as all decoction environment combinations corresponding to a given drug formulation. Furthermore, it enables the acquisition of corresponding byproduct accumulation rate curves and active ingredient concentration change curves based on these two combinations. The specific selection process can be flexibly applied based on the desired effect.
[0182] For the selected available formulas, it is also necessary to specify their corresponding optimal parameters. For example, if a certain formula can achieve the medicinal effect in the shortest time, then the minimum decoction time and decoction environment for the formula to achieve the standard medicinal effect should be specified. Another formula is suitable for long-term decoction, but the medicinal effect will decrease if the decoction is too long, although the content of by-products will gradually decrease. In this case, the information corresponding to the formula is the shortest and longest decoction time and decoction environment. The shortest decoction time is the time when the medicinal effect can be achieved, and the longest decoction time is the time when the concentration of active ingredients is the highest. And neither of these times will result in the content of by-products exceeding the maximum allowable amount of by-products.
[0183] For all the recipes that are ultimately selected, the cooking environment must be specified.
[0184] The decoction environment includes information such as the rate of water temperature rise and the boiling point of the decoction.
[0185] The beneficial effect of step S160 is that by determining the amount of accumulated byproducts and the concentration threshold time of the effective ingredients, a formula with higher efficacy or shorter efficacy time can be selected. At the same time, the obtained formula is related to the decoction environment and decoction time, thereby ensuring that the drug formula can be used within the optimal decoction parameters.
[0186] The beneficial effects of this application include: 1. Improved drug performance assurance capability. In the technical solution of this application, the decoction time for the final obtained drug formula is also determined. Under this condition, it can be ensured that the obtained drug can obtain a sufficient amount of effective components of the drug formula within the decoction time by controlling the decoction time and determining the weight of the medicinal materials in the formula, thereby improving the drug performance assurance capability.
[0187] 2. Improved accuracy in drug formulation construction. In the technical solution of this application, by obtaining the desired effective components of the drug formulation, analyzing the weight ratio of various medicinal materials, and determining the final formulation based on this weight ratio, this method can ensure that the reactants of the medicinal materials can undergo physicochemical reactions to the maximum extent, thereby avoiding waste caused by excessive dosage of a certain medicinal material and excessive levels of non-effective components.
[0188] 3. Improved effectiveness in controlling drug byproducts. In the technical solution of this application, in addition to analyzing the weight of various medicinal materials in the formula, the decoction time and decoction environment parameters are also introduced during the adjustment of the drug formula. This allows for the determination of the byproduct generation parameters that may be caused by these two factors during the formula processing. Finally, the decoction time and decoction environment data are integrated into the formula to reduce the accumulation of drug byproducts and achieve effective control of drug byproducts.
[0189] Those skilled in the art will understand that all or part of the steps of the above method embodiments can be implemented by hardware related to computer program instructions. The aforementioned computer program can be stored in a non-volatile storage medium, and when executed, it performs the steps of the above method embodiments. Alternatively, if the integrated unit of the present invention is implemented as a software functional module and sold or used as an independent product, it can also be stored in a non-volatile storage medium. Based on this understanding, the technical solution of the embodiments of the present invention, or the part that contributes to the prior art, can be embodied in the form of a software product. This computer software product is stored in a non-volatile storage medium and includes several instructions to cause an electronic device (which may be a personal computer, server, network device, etc.) to execute all or part of the methods described in the various embodiments of the present invention.
[0190] The above description is merely a specific embodiment of the present invention, but the scope of protection of the present invention is not limited thereto. Any changes or substitutions that can be easily conceived by those skilled in the art within the scope of the technology disclosed in the present invention should be included within the scope of protection of the present invention.
Claims
1. A method for adjusting a drug formulation, characterized in that, The adjustment method includes: Based on the desired effective components of the drug formulation, obtain the types of reactant components and the required concentrations of reactants; Based on the required types of reactant components, a drug formulation group is constructed; Configure alternative formulations according to the drug formulation group and obtain the by-product types; Obtain the cumulative rate of all the by-product types under different decoction conditions, and establish the correlation between the decoction parameters of the medicinal materials in the drug formulation group and the alternative formulations; Based on the desired effective components and decoction parameters of the drug formulation, an usable formulation is obtained from the alternative formulations; The goal is to obtain a drug formulation that minimizes the accumulation of byproducts while ensuring that the actual concentration of the active ingredient is not lower than the concentration of the active ingredient in the desired drug formulation.
2. The method for adjusting a drug formulation according to claim 1, characterized in that, The process of obtaining the reactant component types and required reactant concentrations based on the desired effective components of the drug formulation includes: Based on the desired effect of the drug, obtain the active ingredients and concentrations of the drug formulation to obtain the effective components of the drug formulation; Based on the effective components, the reactant component types are obtained; Based on the effective component concentration, the reaction mode between reactants during decoction is obtained, and the required reactant concentration when the decoction environment is stable is obtained.
3. The method for adjusting a drug formulation according to claim 1, characterized in that, The process of constructing a drug formulation group based on the required reactant component types includes: Based on the types of reactant components, medicinal materials that can provide reactant components are obtained to obtain candidate medicinal materials; The types of compounds released during the decoction of the candidate medicinal materials were analyzed, and the medicinal materials with the lowest by-product yield and the highest reactant component yield per unit weight were selected to obtain the target medicinal materials. The target medicinal material is set into the formula group to obtain a preset drug formula group; Obtain byproducts during the decoction of the preset drug formula group, and obtain compounds that can reduce byproducts to obtain auxiliary compounds; Based on the auxiliary compound, auxiliary medicinal materials are obtained and added to the preset medicinal material formula group to obtain a drug formula group.
4. The method for adjusting a drug formulation according to claim 3, characterized in that, The step of setting the target medicinal material into the formula group to obtain a preset drug formula group includes: The maximum reactant yield of the target medicinal material is obtained when the decoction environment is stable. Based on the maximum reactant yields of all of the above, obtain the minimum weight and target medicinal material weight ratio for each target medicinal material; Based on the minimum weight and weight ratio of each target medicinal material, and the required concentration ratio of all reactants, a preset drug formulation group is established.
5. A method for adjusting a drug formulation according to claim 3, characterized in that, The step of obtaining auxiliary medicinal materials based on the auxiliary compound and adding them to the preset medicinal material formula group to obtain a drug formula group includes: Obtain the aforementioned auxiliary compound and obtain alternative auxiliary medicinal materials; Obtain all compounds produced per unit weight of all the aforementioned alternative auxiliary medicinal materials during decoction; Obtain the reaction patterns of all the compounds, byproducts, reactants and active ingredients, and select auxiliary medicinal materials from the candidate auxiliary medicinal materials; The dosage of the auxiliary medicinal material in the preset drug formula group is obtained to establish the drug formula group.
6. The method for adjusting a drug formulation according to claim 1, characterized in that, The step of configuring alternative formulations according to the drug formulation group and obtaining by-product types includes: Based on the aforementioned drug formulation group, multiple alternative formulations are configured; Obtain all types of byproducts generated by the drug formulation under decoction conditions.
7. A method for adjusting a drug formulation according to claim 6, characterized in that, Based on the drug formulation group, multiple alternative formulations are configured, including: The medicinal material with the smallest weight proportion in the drug formulation group is selected, and its weight is adjusted to obtain multiple alternative formulations. The number of portions of the alternative recipes and the number of cooking environments are the same to ensure that each cooking environment corresponds to all the alternative recipes; Establish the correspondence between the frying environment and the alternative recipes.
8. A method for adjusting a drug formulation according to claim 1, characterized in that, The step of obtaining the accumulation rate of all the byproduct types under different decoction environments and establishing the correlation between the decoction parameters of the medicinal materials in the drug formulation group and the alternative formulations includes: Obtain the by-product accumulation rate of each alternative recipe under different cooking environments, and establish the by-product accumulation rate curve for each alternative recipe; Obtain the by-product accumulation rate curve for each candidate recipe and the corresponding decoction time for the candidate recipe when the maximum allowable amount of by-products is reached. Record the cooking environment and cooking time for each alternative recipe to obtain cooking parameters.
9. A method for adjusting a drug formulation according to claim 1, characterized in that, The process of obtaining a usable formula from the candidate formulas based on the desired effective components and decoction parameters of the drug formulation includes: Obtain the active ingredient concentration change curves of all alternative formulations in the corresponding decoction environment; Based on the decoction time in the decoction parameters, obtain the effective ingredient concentration of all candidate formulations when the decoction time is reached; Obtain all alternative formulas from which the effective ingredient concentration of the drug formula is not lower than the required effective ingredient concentration under the corresponding decoction parameters, so as to obtain a usable formula.
10. A method for adjusting a drug formulation according to claim 1, characterized in that, The method of obtaining a drug formulation by minimizing the accumulation of byproducts when the actual effective ingredient concentration is not lower than the expected effective ingredient concentration in the drug formulation's effective components includes: Obtain the concentration change curves of active ingredients in all available formulas, and obtain the decoction time when the concentration of active ingredients reaches the required concentration of active ingredients in the drug formula, so as to obtain the effective ingredient concentration threshold time. Obtain the value in the byproduct accumulation rate curve at the effective ingredient concentration threshold time to obtain the byproduct accumulation amount; Obtain the usable formula with the lowest cumulative amount of by-products, and simultaneously associate it with the corresponding decoction environment and decoction time to obtain the drug formula.