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Virtual screening method of alpha-glucosidase inhibitor

A glucosidase and virtual screening technology, applied in the field of medicinal chemistry, can solve problems such as unclear relationship and structure-activity relationship of α-glucosidase inhibitors, so as to save experimental cost and time, reduce false positive rate, Avoid the effects of blindness

Active Publication Date: 2018-11-16
ANHUI UNIVERSITY OF TECHNOLOGY AND SCIENCE
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

The salvianolic acid and tanshinone components have various pharmacological activities, and α-glucosidase is one of the key target enzymes in the treatment of type 2 diabetes; The relationship is still unclear, whether there are potential α-glucosidase inhibitors in the natural product library of Danshen for the treatment of type 2 diabetes and the structure-activity relationship is still unclear
[0006] At present, the application of computer-aided virtual screening method to search for inhibitors with potential α-glucosidase inhibitory activity from the traditional Chinese medicine Salvia miltiorrhiza has not been reported in the relevant literature

Method used

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  • Virtual screening method of alpha-glucosidase inhibitor
  • Virtual screening method of alpha-glucosidase inhibitor
  • Virtual screening method of alpha-glucosidase inhibitor

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0039] Example 1 A virtual screening method and verification of an α-glucosidase inhibitor taking Salvia miltiorrhiza as an example

[0040] 1) Acquisition, analysis and processing of the three-dimensional structure of macromolecular proteins: from the RCSB protein crystal database ( https: / / www.rcsb.org / ) to download the crystal structure of α-glucosidase (PDB code: 3A4A), in which the original ligand molecule of the complex protein crystal structure is α-D-glucose. Choose one or several corresponding modules of computing software AutoDock, Surflex, Glide, Gold, MVD and Discovery Studio for computer-aided virtual screening. Choose to apply relevant software for structural analysis of macromolecular proteins, repair missing amino acid residues and peptide chain ends, remove water molecules and add hydrogen atoms to the entire protein molecule. Energy optimization of protein molecules using MMFF94s force field. Other parameters are set by default. The processed target p...

Embodiment 2

[0085] The preparation of embodiment 2 active compound Salvianolic acid A (SAA) preparation

[0086] (1) tablet of active compound SAA of the present invention

[0087] Compound SAA 2mg, starch 88g, magnesium stearate 3g

[0088] Preparation process: Take the compound SAA of the present invention and pass through a 100-mesh sieve, add starch and magnesium stearate, mix evenly, make granules, dry, and compress into tablets.

[0089] (2) Capsules of active compound SAA of the present invention

[0090] Compound SAA 2mg, starch 88g, magnesium stearate 3g

[0091] Preparation process: Take the compound SAA of the present invention and pass through a 100-mesh sieve, add starch and magnesium stearate, mix evenly, make granules, dry, pack into capsules, and obtain.

[0092] (3) soft capsules of active compound SAA of the present invention

[0093] Compound SAA 10mg, Soy Lecithin 100g

[0094] Preparation process: Take the compound SAA of the present invention, add soybean lecith...

Embodiment 3

[0098] The preparation of embodiment 3 active compound Salvianolic acid C (SAC) preparation

[0099] (1) tablet of active compound SAC of the present invention

[0100] Compound SAC 2mg, starch 88g, magnesium stearate 3g

[0101] Preparation process: Take the compound SAC of the present invention and pass through a 100-mesh sieve, add starch and magnesium stearate, mix evenly, make granules, dry, and compress into tablets.

[0102] (2) Capsules of active compound SAC of the present invention

[0103] Compound SAC 2mg, starch 88g, magnesium stearate 3g

[0104] Preparation process: take the compound SAC of the present invention and pass through a 100-mesh sieve, add starch and magnesium stearate, mix evenly, make granules, dry, pack into capsules, and obtain.

[0105] (3) soft capsules of active compound SAC of the present invention

[0106] Compound SAC 10mg, Soy Lecithin 100g

[0107] Preparation process: Take the compound SAC of the present invention, add soybean lecith...

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Abstract

The invention aims at disclosing a virtual screening method of an alpha-glucosidase inhibitor, the virtual screening method and the application of screened compounds in pharmaceutical preparations forpreventing and / or treating 2-type diabetes. The method comprises the steps of 1, the obtaining, analyzing and treating of the three-dimensional structure of a large molecular protein; 2, the construction of a traditional Chinese medicine natural product library and the preparation of a small molecular compound; 3, the calibration of the prediction capability of a virtual screen model and the establishment of the screen model; 4, the virtual screening of the natural product library and the analyzing of a mutual impacting mechanism; 5, in vivo and in vitro biological activity verification of ascreening result. The method is used for screening and can be used for the discussing of a structure-activity relationship of compounds of the type, and the further modification of a structure based on a biological compound is guided.

Description

technical field [0001] The invention belongs to the field of medicinal chemistry, and relates to a virtual screening method for alpha-glucosidase inhibitors, and a drug with the compound screened by the virtual screening method as an active ingredient, which can prevent and / or treat type 2 diabetes. The invention particularly relates to a method for screening alpha-glucosidase inhibitors from traditional Chinese medicines or natural products (taking salvia miltiorrhiza as an example). Background technique [0002] Diabetes is a metabolic disease that seriously threatens human health, with hyperglycemia as its main physiological feature. Type 1 diabetes is caused by insulin deficiency, accounting for about 5-10% of the diabetic population, while type 2 diabetes is mainly caused by insulin resistance and is the most common type. The worldwide prevalence of diabetes among people of all ages is increasing year by year. It is estimated that the prevalence will rise from 2.8% (1....

Claims

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Application Information

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IPC IPC(8): G06F19/16
Inventor 唐红进孙俊峰薛正莲葛飞朱龙宝宋平
Owner ANHUI UNIVERSITY OF TECHNOLOGY AND SCIENCE
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