59 results about "Drug structure" patented technology

The invention relates to a method for registration, identifying and processing of drug specific data and for making drugs available to individual patients without severe adverse drug reactions. The invention relates also to a system for carrying out such a method. According to the present invention, the system comprises a master database correlating patterns of gene expression and genetic polymorphisms with drug-induced i.e. drug-related adverse effects and drug structure. The system also comprises a predictive data-tool. In this tool the structural and genetic fingerprints predictive for adverse effects in individual patients due to treatment with a selected drug are stored. The method according the invention is characterized in that the master database being coupled to the database of the predictive data-tool in such a way that a user of the system can develop and carry out different screening approaches either to verify the sociability of drugs for a specific selected category of patients or to search a specific drug for a selected category of patients which do not have adverse drug reactions or to make risk-analyses.

The present invention describes a method for programming a specific course and rate of metabolism for a parent drug compound that leads to an inactive or very weakly active and nontoxic metabolite when the modified drug compound is administered. The parent drug compound is modified by forming one or more of a predetermined chemical arrangement within the parent drug structure where the chemical arrangement is A-Ø-(R)-X-R'; where A is absent or is a tether moiety which allows for a metabolically stable chemical connection to be made to the parent drug compound; Ø is a substituted aryl or heteroaryl system that is already present within the parent drug compound or is specifically added to the parent drug compound via A; R is an alkyl or alkene containing chain either branched or unbranched from 0 to 10 carbons that is either also already present within the parent drug compound or is specifically added to the parent drug compound via connection to Ø; X is a carboxyl, sulfoxyl or phosphatyl function that is specifically added to the parent drug compound via connection to R; and, R' is an added alkyl, alkenyl, or aralkyl group either branched or unbranched containing from 1 to 10 carbons, other common leaving group, or a structural element already present as an inherent portion of the parent drug compound.

The present invention discloses a drug susceptibility prediction method based on a multi-similarity network. The method comprises the steps of: employing drug structure information to construct a drugsimilarity network, employing cell line gene expression profile data to construct a cell line similarity network after gene screening, and calculating a gene similarity network according to protein structure information; on this basis, establishing an association relation among drugs, the cell line and the genes, and performing three random walk in multiple networks formed by the constructed drugsimilarity network, the cell line similarity network and the gene similarity network to predict the drug susceptibility. On the basis of simpleness and practicability, the drug susceptibility prediction method based on a multi-similarity network can improve the drug susceptibility identification accuracy and can provide important reference for researchers to perform drug design.

The invention belongs to the field of medicines and relates to a technology for preparing double-loaded or multi-loaded liposome through liposome fusion induction. The technology utilizes liposome fusion induction to prepare a double-loaded or multi-loaded liposome. The technology provides a feasible solution scheme for double-loaded or multi-loaded liposome preparation. The liposome realizes synergism of two or more drugs in vitro and vivo through colocalization of two or more drug structures and cell levels and provides a novel choice for clinical, safe and effective combined drug administration.

The invention discloses a method for preparing a multilayer polymer microneedle, belonging to the field of microneedle transdermal drug delivery. According to the invention, an insoluble hard substrate microneedle is prepared by using a micro-hot embossing process; a drug solution is dried on the surface of a needle body of a microneedle in a multi-spraying manner; thus, a multi-layer drug structure is obtained. Meanwhile, sodium hyaluronate is coated onto the outer layer of the multi-layer drug structure, so a polymer microneedle with a substrate layer, a drug layer and a rapid release layeris obtained. Compared with a conventional microneedle, the microneedle provided by the invention can be stacked in multiple layers in a certain needle length range, so the variety of loadable drugs isincreased. And the insoluble substrate microneedle is prepared by utilizing the micro-hot embossing process, so simple process operation and high micromachining precision are realized, and the periodof preparation is greatly shortened. In addition, by changing of the thickness of outer-layer sodium hyaluronate, the purpose of controlling the dissolution speed of a drug is achieved.

The invention discloses an anti-cancer drug prepared by using a 3D printing technology, and a method. The method comprises: uniformly mixing an anti-cancer drug, a high polymer material, and a drug excipient, extruding obtained mixture through an extruding machine, to obtain a wire rod containing drug; using computer design software to design a structure model of the anti-cancer drug, storing the structure model in a file format which can be identified by a 3D printer, importing the file into the 3D printer, using hierarchical software to perform hierarchical processing; respectively importing the high polymer material and the obtained wire rod containing drug into the 3D printer, selecting the drug structure model, setting printing precision, velocity, and temperature, to obtain the 3D printed anti-cancer drug. The method is characterized in that the method is convenient and fast and is simple in operation, and the size and shape of a tablet can be designed according to variation of weather and climate. The method can make tablets in different sizes and shapes, and utilization rate of the drug can be effectively improved.

The invention relates to an olefinated estrogen compound (I), a preparation method thereof and application thereof to the preparation of an antineoplastic drug. The invention has the beneficial effects which are mainly embodied in that (1), an olefinated estrogen drug provided by the invention is novel in structure, has favorable antineoplastic activity, and particularly has excellent inhibitory activity to the cell line MCF-7 of a mammary cancer and a cell line PC-7 of a prostatic cancer; and (2), a preparation method of the olefinated estrogen drug, which is provided by the invention, can beused for preparing and obtaining the olefinated estrogen drug in a high-yield manner by only needing one step, and has the characteristics of being simple, efficient, convenient and quick, and the like.

The invention discloses a drug pair adverse reaction prediction method based on drug dependence. The drug pair adverse reaction prediction method comprises the following steps: S1, collecting drug pair adverse reaction relationship data, drug structure data and side effect data; s2, constructing a drug pair adverse reaction prediction basic model based on attribute supervision; s3, constructing adrug pair adverse reaction prediction model based on drug dependence; and S4, adopting the drug pair adverse reaction prediction model based on drug dependence to perform adverse reaction prediction on the drug pair with the unknown adverse reaction relationship collected in the step S1. According to the method, model training is carried out through known adverse reaction relationship data of drugpairs, structural data of drugs and side effect data, so that adverse reactions of drug pairs with unknown adverse reaction relationships in a data set can be predicted, and potential adverse reaction drug pairs can be found; and data support is provided for research on adverse reactions of drug pairs and research on safety of new drugs based on a biological experiment method.

The invention relates to the field of biomedicine, in particular to an injection preparation of an anti-CTLA-4 monoclonal antibody. The injection preparation of the anti-CTLA-4 monoclonal antibody comprises a pharmacodynamic molecule and a buffer solution, wherein the pharmacodynamic molecule is an anti-CTLA-4 monoclonal antibody with the protein content of 2-50 mg / ml; the buffer solution comprises buffer salt, a protein protectant, an isoosmotic adjusting agent and a nonionic surfactant; and the pH value of the buffer solution is 6.5-7.5. A good storage environment is provided for the anti-CTLA-4 monoclonal antibody, the stability of the antibody drug structure can be ensured, the generation rate of antibody aggregates in the preparation can be effectively reduced, and the curative effectof biological drugs is ensured; and the pharmacodynamic molecule anti-CTLA-4 monoclonal antibody has strong affinity and good biological activity, can specifically bind to CTLA-4 antigen, enhances the reactivity of T cells to various antigens, and is further used for treating various cancer diseases.

The invention discloses a triazole CYP51-HDAC double-target antifungal compound, which has a structural general formula disclosed in the invention, wherein R is selected from one of the structures disclosed in the invention. According to the triazole CYP51-HDAC double-target antifungal compound disclosed by the invention, an HDAC inhibitor fragment is introduced into a traditional triazole drug structure; a series of CYP51-HDAC double-target inhibitors are obtained, and the CYP51-HDAC double-target inhibitors are effective to azole sensitive fungi, and more importantly, have excellent in-vitroand in-vivo activity to azole drug-resistant fungi.

The invention relates to a novel molecular drug structure of recombinant human serum albumin / pancreatic glucagon peptide fusion protein capable of obviously reducing blood sugar content in blood and having continuous effect: rGLP-12 / HSA / GLP-12. Especially, the invention uses a genetic engineering technology for constructing the engineered yeast strain to express the produced recombinant fusion protein. The recombinant fusion protein has the advantages that 1) blood sugar content in the blood is reduced, body weight is reduced, and the recombinant fusion protein is used for treating diabetes and cardiovascular disease; 2) life of pancreatic glucagon peptide is greatly prolonged in vitro and vivo, so that the recombinant fusion protein has maximum stability in the blood and can be continuously effected on the blood sugar control; and 3) saccharomycetes can be used for realizing low-cost large-scale production and preparation process.

The present invention provides a pharmaceutical carrier and a drug structure using the carrier. The drug of the present invention comprises particular contents of chitosan, a negatively charged polymer, sodium tripolyphosphate, and an active ingredient, which combine with each other via electrostatic attraction. The drug structure has better release property and longer retention time; therefore overcomes the current drawbacks of the conventional treatment.

The invention relates to a disposable traditional Chinese medicine collapse tablet. The disposable traditional Chinese medicine collapse tablet is prepared by covering gauze 1 impregnated with medicinal wine by a PU film 2, wherein the medicinal wine is prepared from 20-30 parts of ephedra, 20-25 parts of cassia twig, 15-25 parts of radix saposhnikoviae, 15-30 parts of zaocys dhumnade, 5-15 partsof dipsacus root, 10-20 parts of safflower, 5-12 parts of natural copper, 10-20 parts of raw frankincense, 10-20 parts of raw myrrh, 15-20 parts of violet magnolia and 1000-1500 parts of white wine byweight. The disposable traditional Chinese medicine collapse tablet is rich in raw materials, simple in preparation method, scientific and reasonable in drug structure and group distribution and convenient to use, has the effects of promoting blood circulation to remove blood stasis and inducing menstruation to relieve menalgia, is low in cost, beneficial for absorption and absorption of drugs, good in curative effect, time-saving and labor-saving, is capable of lightening the operating procedures of medical personnel, is an innovation in the traditional Chinese medicine collapse, and has remarkable economic and social benefits.

The invention belongs to the field of treatment by targeting drugs, and discloses a prodrug with tumor targeting and a preparation method and application of the prodrug. The structural formula of theprodrug is GEM-FA, GEM is gemcitabine, FA is folic acid or an analogue of the folic acid, and the GEM and the FA are coupled through an amido bond; the inhibiting effect of the prodrug on multiple kinds of tumor cells is 3-5 times better than that of the original drug, the toxicity of the prodrug to a normal liver cell LO2 is lowered by about three times, and the in-vitro cell transport of the prodrug does not depend on expression of nucleic acid transport carrier protein, which is beneficial for reducing drug resistance of the gemcitabine. Compared with the original drug, the prodrug GEM-FA after intravenous injection can maintain higher concentration, higher AUC content and longer half-life period of the gemcitabine medicine in a body. The prodrug has the characteristic of folate receptor-mediated tumor cell targeting, can solve the problems that the gemcitabine is low in anticancer targeting, and the phenomena of deamination and passivating and drug resistance easily occur, and hasan effect of removing cancer cells through metabolism of targeting antagonistic tumor cells and the like.

The invention relates to a novel compound of a structure formula (I). The compound can be extracted and separated from a dried whole plant of Erigeron breviscapus (Vant.) Hand. -Mazz. The compound has anti-inflammatory response, anti-platelet aggregation, anti-thrombotic and vasodilator effects, and can be used for preparing a medicament for treating cardiovascular and cerebrovascular diseases. The structure formula (I) is shown below.

The invention discloses a drug structure as shown in the general formula (1), wherein, R1-R5 is independently selected from H, OH, halogen, NO2 or OR, R represents C1-C6 alkyl. The in vitro experiments of pharmacodynamics show that the compound can protect neurons, control Alzheimer disease, and the compound has obvious inhibiting effects to parkinsonism and other neurodegenerative diseases.

The invention discloses a structural formula of an LQC-Y as well as synthesis and an application thereof. Pharmacological experiments verify that the compound has a remarkable anti-tumor effect, wherein the single day maximum dosage of an LQC-Y3 mouse is 6000mg / kg. No toxic reactions happen within 14 days of continuous observation, thus, the drug is very high in safety and can be used for preparing drugs for preventing and treating cancers such as liver cancer and lung cancer. The structural formula of LQC-Y is as shown in the specification, wherein R represents sterides such as cholic acid, deoxycholic acid, ursodesoxycholic acid, chenodeoxycholic acid and hyodeoxycholic acid; triterpenoids such as oleanolic acid, ursolic acid, pachymic acid, glycyrrhetinic acid and glycosides; parietic acid, rheum emodin and other anthraquinone mother nucleus mono-substituted or multi-substituted structures; baicalein, baicalin and other flavone analogue compounds; shikimic acid, mono-substituted shikimic acid or multi-substituted shikimic acid; geniposidic acid and other iridoid acid derivatives; and paeonol, curcumin and structural derivatives.

A chemical health hazard screening method mainly comprises the following steps: decomposing a known pharmacodynamic drug structure and transcriptomic characteristics by a non-negative matrix to establish a structure-health impact-transcriptomic association network model; conducting internal validation on the association network model from the aspects of the therapeutic effect and the structural similarity; obtaining a chemical health hazard screening criteria based on the structure matching degree of the determined drug efficacy and each health impact of the model; utilizing the chemical health hazard screening criteria for sorting and screening of chemical health hazards within a model application domain. According to the method, the pharmaconomics big data is utilized to establish an evaluation screening model that multiple health hazard rankings can be obtained by simply inputting a chemical structure, the difficulty that accurate prediction of complex toxicity and simultaneous screening of multiple health impacts cannot be achieved by simple structure similarity in the chemical health risk evaluation is overcome, and the method has wide application prospects in the chemical health risk evaluation field.

An embodiment of the invention provides a medicine dispenser and relates to the technical field of uniform medicine dispersing. The medicine dispenser comprises a medicine storage box, a medicine dispensing component and a cover. The medicine storage box comprises an accommodating cavity, a medicine discharge hole is formed in the cover, the medicine dispensing assembly can be connected with the medicine storage box, and the cover can be connected with the medicine dispensing assembly. When the medicine dispensing assembly is connected with the medicine storage box, the medicine dispensing assembly comprises a first state and a second state and can be switched between the first state and the second state. When the medicine dispensing assembly is in the first state, the medicine dispensingassembly can rotate around the center axis of the accommodating cavity to level a medicine in the accommodating cavity. When the medicine dispensing assembly is in the first state, the medicine dispensing assembly can move axially along the accommodating cavity to divide the accommodating cavity into multiple subunits. When the cover rotates relative to the medicine dispensing assembly, the medicine discharge hole can selectively communicate with one of the multiple subunits to pour out the medicine of the subunit corresponding to the medicine discharge hole. The medicine dispenser is simple in structure, reasonable and ingenious in design, convenient to operate and uniform in medicine dispersing.

The invention discloses a drug containing sustained-release ornidazole drug and used for treating infections of trichmonad, amoeba, giardia and anaerobic organism in gynecopathy as well as the preparation method thereof. The drug aims to provide a sustained-release ornidazole dropping pill formulation which has excellent curative effect, low toxic and side effects, broad-spectrum antibacterium, safer use, low frequency of drug taking and long effective hours and is prepared by adopting the solid dispersion technology, thereby thoroughly changing the defects existing in conventional oral formulations from the drug structure. The sustained-release ornidazole dropping pill adopts ornidazole as the ingredient and is prepared jointly with the medicinal carrier used as the stroma.

The invention belongs to the field of targeted drug therapy, and discloses a gemcitabine prodrug with tumor targeting properties and a preparation method and application thereof. The structural formula of the prodrug is GEM-B, wherein GEM represents gemcitabine, B represents biotin, and NH2 of GEM is coupled with COOH of B through an amide bond; the prodrug has better inhibiting effects on varioustumor cell strains, the IC50 value of the prodrug is 5-7 times lower than that of GEM, but the toxicity of the prodrug on normal hepatocytes is 3-4 times or more lower, in-vitro cell transport of theprodrug does not rely on expression of nucleic acid transport carrier proteins, and thus drug resistance of GEM can be reduced. Compared with the drug prototype, the prodrug can maintain higher in-vivo gemcitabine concentration, larger AUC and longer half-life after being injected. The prodrug has the advantage of tumor targeting mediated by biotin receptors, and the defects can be overcome thatgemcitabine is low in targeting and easy to deaminize and passivate and easily causes drug resistance; and effects of eliminating tumor cells by targeting metabolic pathways antagonistic to the tumorcells are achieved.

The invention discloses a drug recommendation method based on a twin depth factorization machine. The drug recommendation method comprises the steps of data preprocessing, training set and verification set division through three-fold cross validation, construction of a network model based on a depth factorization machine, model training and evaluation. According to the method, a deep factorization machine model is applied to the drug recommendation problem for the first time, the model is constructed in combination with cell line gene expression data and drug structure data, and good results are obtained on three verification sets. Meanwhile, the mechanism of a Response unit is introduced, the correlation between a drug and a gene can be better mined, and the algorithm can learn more combination characteristics.

The present invention describes a method for programming a specific course and rate of metabolism for a parent drug compound that leads to an inactive or very weakly active and nontoxic metabolite when the modified drug compound is administered. The parent drug compound is modified by forming one or more of a predetermined chemical arrangement within the parent drug structure where the chemical arrangement is A--Ø--(R)-X-R'; where A is absent or is a tether moiety which allows for a metabolically stable chemical connection to be made to the parent drug compound; Ø is a substituted aryl or heteroaryl system that is already present within the parent drug compound or is specifically added to the parent drug compound via A; R is an alkyl or alkene containing chain either branched or unbranched from 0 to 10 carbons that is either also already present within the parent drug compound or is specifically added to the parent drug compound via connection to Ø; X is a carboxyl, sulfoxyl or phosphatyl function that is specifically added to the parent drug compound via connection to R; and, R' is an added alkyl, alkenyl, or aralkyl group either branched or unbranched containing from 1 to 10 carbons, other common leaving group, or a structural element already present as an inherent portion of the parent drug compound.

The invention provides a drug target relationship prediction method based on deep forest and PU learning. The drug-target relationship prediction method comprises the following steps: S1, acquiring structural information of a drug, sequence information of a target and a known drug-target relationship; s2, respectively constructing a similarity matrix between drugs and a similarity matrix between targets based on the drug structure information and the target sequence information; s3, screening a potential drug-target negative correlation relationship by adopting PU learning; and S4, based on the hypothesis that similar drugs share similar targets, predicting the drug-target relationship by using a deep forest model. According to the method, the drug target relationship can be predicted more accurately, time and resources required by biological experiments can be reduced, and a research basis is provided for drug discovery and drug relocation.

The invention relates to a preparation method of alkynyl amine compounds and products obtained by the preparation method, and belongs to the technical field of chemical synthesis. The method comprisesthe following steps: adding a secondary amine compound, copper sulfate pentahydrate, 1,10-phenanthroline and potassium carbonate into a 4 mL reaction flask, adding 2 wt% a surfactant APGS-550-M aqueous phase system, adding alkynyl bromide, performing heating to 50 DEG C, performing continuous stirring at 900-1000 rpm for 26 h, performing extraction for three times by using ethyl acetate, performing rotary evaporation concentration, and performing separation by using silica gel column chromatography to obtain the products. The method provided by the invention can be used for derivation of natural products and synthesis of drug structures; and the method has the following advantages: 1) water is used for replacing an organic solvent, so that the environmental pollution is reduced; 2) the reaction temperature is reduced, and the energy consumption is reduced; and 3) byproducts are few and the yield is high.

The embodiment of the invention discloses a drug molecular structure prediction method and device, equipment and a storage medium, and relates to the field of artificial intelligence. The method comprises the following steps: acquiring molecular structure information of a sample drug from a preset drug database; constructing a drug structure knowledge graph according to the molecular structure information of the sample drug; receiving drug design elements input by a user, wherein the drug design elements comprise functional groups and the number range of the functional groups; obtaining a node sequence in the drug structure knowledge graph according to the drug design elements; obtaining a node vector of the node sequence, and inputting the node vector into a pre-trained text classification model to obtain a label of the node sequence; and if the label of the node sequence is the preset target label, outputting the node sequence to the user. The node sequence represents a drug structure containing a functional group, and can be used as a reference for a user in drug research and development, so that the time consumption of the user in drug molecule design is reduced, and the efficiency of new drug research and development is greatly improved.

Embodiments of the present invention relate to a nanocomposite carrier for transfection, nucleic acid nanomedicine, a preparation method and application thereof, and belong to the field of biomedicine. The nanocomposite carrier for transfection includes fullerene derivatives and negative The charged high molecular polymer, the fullerene derivative and the negatively charged high molecular polymer are combined through electrostatic interaction and π-π interaction, and the combined nanocomposite carrier has a positive zeta potential, The nanocomposite carrier is combined with siRNA through electrostatic interaction and π-π interaction to obtain nucleic acid nanomedicine. The nanocomposite carrier of the present invention can load siRNA drug, can assist siRNA to pass through cell barrier, improve the transfection performance of siRNA, the formed nucleic acid nanometer drug has stable structure and good biocompatibility, and can effectively protect siRNA from being damaged by RNase. It can be degraded, and the siRNA can be transfected into the lungs by inhalation administration, so that the expression of the target gene in the lung tissue can be effectively inhibited.

The invention discloses magnesium Danshensu and its preparation method and use. The magnesium Danshensu is a drug for preventing and treating cardiovascular and cerebrovascular diseases. The preparation method has the advantages of easily available raw materials, simple processes and high yield. The magnesium Danshensu has a good structure, good curative effects, low toxicity and strong druggability.

The invention provides a control blasting method for soft interlayer geological slopes. Spacer charge and non-coupling charge are used in the blast hole, and high-strength ropes are used to connect each segment of charge column and the spacer in the hole in series to form a charge structure. The charge structure is suspended on the blast hole. In the hole, the spacer in the hole is located below the broken zone in the blasthole, supported by the spacer in the hole, and filled with gun mud within a certain range above and below the broken zone. The invention can prevent the detonation gas from directly acting on the broken zone, and solve the problems of poor blasting effect and serious over-excavation when the broken zone exists in the slope rock mass.

The invention discloses a method for preparing a multilayer polymer microneedle, belonging to the field of microneedle transdermal drug delivery. According to the invention, an insoluble hard substrate microneedle is prepared by using a micro-hot embossing process; a drug solution is dried on the surface of a needle body of a microneedle in a multi-spraying manner; thus, a multi-layer drug structure is obtained. Meanwhile, sodium hyaluronate is coated onto the outer layer of the multi-layer drug structure, so a polymer microneedle with a substrate layer, a drug layer and a rapid release layeris obtained. Compared with a conventional microneedle, the microneedle provided by the invention can be stacked in multiple layers in a certain needle length range, so the variety of loadable drugs isincreased. And the insoluble substrate microneedle is prepared by utilizing the micro-hot embossing process, so simple process operation and high micromachining precision are realized, and the periodof preparation is greatly shortened. In addition, by changing of the thickness of outer-layer sodium hyaluronate, the purpose of controlling the dissolution speed of a drug is achieved.