104results about How to "Improve druggability" patented technology

The invention discloses a drug molecule screening method and system. The method comprises the steps of: collecting drug molecule data related to a specific disease, carrying out the preprocessing of the data, and calculating an encoding vector and drug physicochemical properties; constructing and training an AI model based on a conditional variation auto-encoder, combining the encoding vector andthe molecular drug physicochemical property to serve as an input layer of the model, converting the encoding vector into a hidden layer encoding vector through an encoding layer of the model, generating a possible drug molecular structure through a decoding layer of the model, and in the model training process, minimizing a loss function of the model through a gradient descent algorithm, and continuously updating and iterating weight parameters of neural network structures of the encoding layer and the decoding layer; and generating potential drug molecules for curing the specific disease according to the trained model of the conditional variation auto-encoder. According to the drug molecule screening method and system, the drug physicochemical property data of the compound molecules are also utilized, the drug physicochemical property has great correlation with whether the compound can finally form a drug or not, and the druggability of the compound is improved.

The invention discloses a novel application of albiflorin in preparing medicines for preventing and treating the Parkinson's disease. Tests prove that albiflorin has a distinct antiparkinsonian effect, quick action and low toxic and adverse effects. Albiflorin as a medicine for treating the Parkinson's disease, is safe, efficient and stable, has a simple preparation process, is suitable for industrial production, and is easy for generalization. The invention provides a new source of medicines for preventing and treating the Parkinson's disease.

The invention discloses an astragaloside water-soluble derivative, namely astragaloside acid or medicinal salt, ester and amide of the astragaloside acid, with the structure shown in the formula 1. According to the defects that water solubility of astragaloside is poor, so that bioavailability of astragaloside is affected, and astragaloside cannot be developed into a single-component medicine, special alcoholic hydroxyl groups in astragaloside molecules are directionally oxidized into carboxyl groups ingeniously, and the astragaloside water-soluble derivative, namely astragaloside acid is prepared. A preparation method is simple in step, mild in reaction condition, small in side reaction, high in yield, easy to implement and suitable for large-scale production. The astragaloside water-soluble derivative, namely astragaloside acid or medicinal salt, ester and amide of the astragaloside acid, with the structure shown in the formula 1 has a protective function on hypoxia injuries of cardiac muscle cells cultured in vitro, and can be used for preventing and/or treating relevant cardiovascular diseases. The formula 1 is defined in the description.

The present application relates to a salt of a pyranose-substituted heterocyclic compound, a preparation method therefor, and use thereof, and in particular, to an acid addition salt of a compound of formula (I) or a prodrug thereof, and further relates to D-glucuronate of a crystalline compound of formula (I) or a prodrug thereof. D-glucuronate of a crystalline compound of formula (II) has particular advantages in terms of crystallizability, subsequent purification, stability, formulation medicinal properties or quality control, and is most applicable for improving the formulation pharmaceutical properties, purity and quality control, as well as large-scale process development of such drugs.

The invention relates to a substituted beta-carboline compound and a preparation method thereof, and mainly solves the technical problem that substituted derivatives of beta-carboline compounds are few. The beta-carboline compounds have a general formula (I and II). The substituted beta-carboline compound passes pharmacodynamic antineoplastic activity tests and presents good antineoplastic activity, and is expected to be used for preparation of novel antineoplastic drugs.

The invention discloses a taxol liposome preparation with an active tumor targeting function. The preparation is prepared from taxol, egg yolk lecithin, cholesterol, phosphatidylethanolamine pegol, tbFGF-PEG-DSPE (truncated basic fibroblast growth factor-polyethylene glycol-distearoyl phosphatidylethanolamine) and injection water. According to the preparation, tbFGF capable of being specifically combined with tumor cells and tumor angiogenic blood vessels and maleinimide-polyethylene glycol-phospholipid (DSPE-PEG-MAL) are chemically coupled, thus preparing the tbFGF-PEG-DSPE, and a liposome is prepared from a coupling product and wraps the taxol, thus building a liposome dosage form with long circulation and active tumor targeting functions; therefore, the active tumor targeting and tumor resisting effects are enhanced.

The invention discloses novel medicinal use of a genipin derivative and in particular to an application thereof in preparing a drug for preventing and treating neurodegenerative disease. The genipin derivative is as shown in a structural formula (I). Verified by an H2O2 induced PC12 cell oxidative damage model and a PD animal model test, the genipin derivative has an obvious neuroprotective effect and has an important application prospect in preparing the drug related to prevention and treatment of neurodegenerative disease.

The invention discloses a biphenyl furocoumarin compound and a preparation method and an application thereof; the provided biphenyl furocoumarin compound is a new compound with vasodilating activity, which is obtained by modifying and optimizing the structure based on a natural product imperatorin, reserving the pharmacological activity, improving the physicochemical property and enhancing the druggability. The preparation method of the biphenyl furocoumarin compound provided by the invention has the advantages of easily-obtained material source, mild reaction conditions, simple operation in reaction process, and cheap and easily-obtained reagents. The prepared biphenyl furocoumarin compound is a ramification of the imperatorin and has the effect similar to the imperatorin; an in vitro vascular ring tension research shows that the biphenyl furocoumarin compound has a relaxant effect on the mesenteric microvessels of rats, so that the biphenyl furocoumarin compound can be applied to preparing antihypertensive drugs.

The invention discloses a naringenin fatty acid ester. The naringenin fatty acid ester is naringenin fatty acid ester-5-O-fatty acid ester obtained by esterification of the fifth potential hydroxyl of naringenin. The invention also discloses a method for preparing the naringenin fatty acid ester-5-O-fatty acid ester, a pharmaceutical composition prepared with the naringenin fatty acid ester-5-O-fatty acid ester as the active component and an application of the pharmaceutical composition in inhibition of ADP, AA and collagen-induced platelet aggregation as well as cardiovascular diseases caused by platelet aggregation.

The invention discloses a furocoumarin compound with a hypertension activity reducing function and preparation method thereof; the furocoumarin compound has similar nature to imperatorin, shows the activity of dilating blood vessels in isolated vascular ring tension research, and can be applied to the preparation of antihypertensive drugs. The preparation method of the furocoumarin compound has the advantages of easily available raw material sources, mild reaction conditions, simple reaction process operation, and inexpensive and easily available reagent.

The invention relates to the field of biological drugs, in particular to a conversion method of lathyrane compounds. The conversion method includes subjecting lathyrol and 7beta-hydroxylathyrol to microbial conversion by known microorganisms, preparing lathyrane derivatives by combining chemical acylation, adopting a microorganism named Mortierella ramanniana for hydroxylated bioconversion of the lathyrol, and subjecting a hydroxylated product introduced to C-18 to further chemical acylation so as to obtain 18-nicotinoyloxy lathyrol derivatives. Through hydroxylation of carbon sites of lathyrane, chemical modification sites of the lathyrol can be increased to improve druggability. Further, the lathyrane derivatives can be used for preparing drugs or pharmaceutical compositions of anti-tumor multidrug resistance.

The invention belongs to the technical field of pharmaceutical chemicals, and particularly relates to cannabidiol 3sulfonic acid, a preparation method and application thereof, and a cannabidiol derivative. According to the invention, a sulfonic acid group is introduced into the molecular structure of cannabidiol, the sulfonic acid group used as a polar group can increase the polarity of the cannabidiol so as to improve the water solubility of the cannabidiol, the cannabidiol-3-sulfonic acid can be subjected to salt forming reaction with inorganic base or organic base, the water solubility of the cannabidiol is further increased, and the druggability of a medicine based on the CBD structure parent nucleus and the physiological activity can be improved; and besides, on the premise of ensuring that the basic structure parent nucleus of the cannabidiol is not greatly changed, the sulfonic group newly introduced into the cannabidiol-3-sulfonic acid provided by the invention can be used as anew action site to react with a specific group, thereby further widening the research and application range of the cannabidiol-3-sulfonic acid.

The invention relates to the field of medicine design and medicinal chemistry, in particular to stellate spike protein-targeted anti-respiratory tract infection virus bifunctional compounds and a preparation method and application of salts of the stellate spike protein -targeted anti-respiratory tract infection virus bifunctional compounds. The novel stellate spike protein-targeted anti-respiratory tract infection virus bifunctional compounds have a significant anti-Corona Virus Disease-19 spike protein targeting and a certain broad spectrum. Molecules and salts thereof have at least one R(X)<n> basic unit that binds to a spike protein-containing virus or viruses containing spike proteins on the surfaces at a positive binding site, such as the RBD domain or allosteric site, so that coronavirus or other viruses expressing spike protein on the surface is prevented from invading host cells and preventing the occurrence of viral infections. The molecules and salts thereof interact with vitamin K dependent protein in a human body to inhibit expression of vitamin K so as to inhibit blood coagulation in the human body, so that vascular embolism caused by corona virus is treated, and a curative effect on pneumonia caused by severe virus infection is achieved.

The invention relates to a heterocyclic benzene sulfonamide compound with a structure as shown in a formula (I) which is described in the specification and an application of the heterocyclic benzene sulfonamide compound in preparation of a ZAK inhibitor. The heterocyclic benzene sulfonamide compound can be used for effectively and highly selectively inhibiting ZAK protein kinase and further regulating the activation of downstream JNK/SAPK, p38, ERK and other pathways. The compound can be used for preparing medicines for preventing and treating various diseases related to ZAK kinase, such as myocardial hypertrophy, myocardial fibrosis, angina pectoris, coronary heart disease, heart failure, myocardial infarction and inflammation, and has the characteristics of better pharmacokinetics, low toxicity and higher druggability.

The invention relates to 1,3,6,9-substitution beta-carboline compound and a preparation method thereof and mainly solves the technical problem that substitution derivate of existing beta-carboline compound is small. A structural general formula of the compound is shown as (I and II). Pharmacodynamic antineoplastic activity tests show that the compound is good in antineoplastic activity and can be applied to preparing novel antineoplastic medicine.

The invention discloses a berberine derivative as well as a preparation method and application thereof. The structure of the berberine derivative is shown as a formula I, and definitions of substituent groups are shown in the specification and claims. The berberine derivative disclosed by the invention has antitumor activity and can be used for treating cancers such as lung cancer and the like.

The invention relates to bicyclol phosphate ester (salt), a preparing method and preparation thereof, and application of the bicyclol phosphate ester (salt) to the preparing of anti-inflammation drugs. The formula (I) of the bicyclol phosphate ester (salt) is as shown in the description, wherein M1 and M2 respectively independently represent H, metal ions, ammonium ion (NH4+) or amino. Bicyclol phosphate ester is prepared by the phosphorylation reaction of bicyclol and phosphorylation reagent in the presence of catalyst and acid-binding agent, and the bicyclol phosphate ester salt is prepared by allowing the bicyclol phosphate ester to react with alkali or salt. The bicyclol phosphate ester (salt) and the preparing method thereof have the advantages that phosphate groups are introduced into the molecule structure of the bicyclol, the lipo-hydro partition coefficient of the drugs is improved by the high electronegativity, namely high hydrophilicity of the phosphate groups, and drug water solubility is increased under the premise that the activity and safety of the bicyclol are unaffected; the prepared bicyclol phosphate ester (salt) can increase the targeting effect of the bicyclol on the liver, improve the administration route, and prolong the in-vivo retention time of the drugs.

The invention is entitled as "a purpose of modified thymosin [beta]4 in treatment of radiation enteritis", and relates to the technical field of treatment of radiation enteritis diseases. A technicalproblem to be solved is that: the radiation enteritis is mainly treated by surgery in current clinical treatment, which has a relatively large injury to a patient, as well as has complications, and isalso poor after curing; although studies show that the thymosin [beta]4 with a natural structure has a certain therapeutic effect on colitis, but is higher in dosage, and a structure of the selectedmodified thymosin [beta]4 of the invention is compared with that of natural thymosin [beta]4, a dosage can be significantly reduced, and the modified thymosin [beta]4 is of great significance for thetreatment of the radiation enteritis. Main points of a technical scheme are that: a dosage and a treatment effect are compared by mainly using the structure of the modified thymosin [beta]4 and the natural thymosin [beta]4 and through research of an animal model of the radiation enteritis; and in a primary purpose aspect, the modified thymosin [beta]4of the invention is used for the purpose in treating the radiation enteritis in a subject.

The invention relates to application of an alkylene phenylsulfonamide compound with a structure of formula (I) (shown in the description) or pharmaceutically acceptable salt thereof or stereisomer thereof or a prodrug molecule thereof in preparation of a ZAK inhibitor. The alkylene phenylsulfonamide compound is capable of effectively and selectively inhibiting ZAK protein kinase and further regulating the activation of multiple routes such as downstream JNK/SAPK, p38 and ERK, can be used for preparing drugs for preventing and treating several ZAK kinase relevant diseases such as myocardial hypertrophy, myocardial fibrosis, stenocardia, coronary heart disease, cardiac failure and myocardial infarction and has the characteristics of relatively good pharmacokinetics, low toxicity and relatively high druggability.