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Virtual screening method for compound pesticide effect matter base of traditional chinese medicine

A virtual screening, material-based technology, applied in library screening, chemical library, combinatorial chemistry, etc., can solve the problems of long development cycle, complex components, low level, etc., and achieve the effect of convenient and feasible material acquisition.

Inactive Publication Date: 2007-12-19
INST OF RADIATION MEDICINE CHINESE ACADEMY OF MEDICAL SCI
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Problems solved by technology

[0002] Traditional Chinese medicine compound is the main way of traditional Chinese medicine to treat diseases. It is well known that the compound has curative effect, but its composition is complex, and the mechanism of treatment is still inconclusive, which hinders the modernization process of the compound to a certain extent.
At present, domestic research on compound prescriptions mostly focuses on the extraction of effective parts or the separation of single effective substances to develop new traditional Chinese medicines, but the development cycle is long, the cost is high, the level is not high and there are many repetitions

Method used

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  • Virtual screening method for compound pesticide effect matter base of traditional chinese medicine
  • Virtual screening method for compound pesticide effect matter base of traditional chinese medicine
  • Virtual screening method for compound pesticide effect matter base of traditional chinese medicine

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0055] Example 1 "Huanglian Jiedu Decoction" Molecular Library of Chemical Components

[0056] Combining the chemical professional database of Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences and Dr.Duke's Phytochemical and Ethnobotanical Databases, the chemical constituents of the four traditional Chinese medicines Coptis chinensis, Scutellaria baicalensis, Cortex Phellodendron, and Gardenia in the prescription of Huanglian Jiedu Decoction were searched, and through literature research Supplement the data and establish the chemical composition database of "Huanglian Jiedu Decoction". There are 251 chemical constituent molecules in total. See Figure 2.

Embodiment 2

[0057] Example 2 Pharmacological modeling of the anti-inflammatory effect of "Huanglian Jiedu Decoction"

[0058] After literature research, "Huanglian Jiedu Decoction" has found the following pharmacological effects: anti-tumor, anti-bacterial, anti-inflammatory and analgesic, improving cerebral ischemia, anti-ulcer, preventing arteriosclerosis, lowering blood pressure, etc. Molecular modeling of therapeutic efficacy with clear mechanisms and clear targets is selected. At present, the targets of antipyretic, analgesic and anti-inflammatory effects have been clarified, inducible cyclooxygenase (COX-2) is the most important target, and effective antipyretic, analgesic and anti-inflammatory drugs have been designed based on this target. Therefore, the anti-inflammatory target COX-2 of Huanglian Jiedu Decoction was established. The three-dimensional structure of COX-2 was obtained from the Protein Data Bank, numbered 1PXX, and optimized with the relevant modules of ICM-Pro. See ...

Embodiment 3

[0059] Example 3 Toxicity Screening of Chemical Components of "Huanglian Jiedu Decoction"

[0060] Use the compound toxicity prediction function of the software Osiris to predict the toxicity of the molecules in the chemical component molecule library of "Huanglian Jiedu Decoction", and eliminate the molecules with positive toxicity prediction results. The number of molecules after screening was 192.

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Abstract

In this invention, first It is set that an object of study of a compound traditional Chinese medicine with its chemical compositions being clear about. The molecules of chemical constitutions of each ingredient of the Chinese medicine prescription are collected and reorganized, and setting a data base for chemical constitutions molecules of said Chinese medicine prescription. For the aim of pharmacodynamics effects of main therapeutical functions of the traditional Chinese medicine prescription with their clear therapeutical effects, clear mechanism and definited target spots, we search or set up the corresponding molecular target spots. Three procedures (without odor of priority) are: poisonousness sieving, analogous medicine properties estimation and molecular abutment decision to these molecular data base of the set pharmacodynamics models respectively. Finally we estimating all the molecules in the molecular data base, selecting-out the molecules with higher grading, to obtain the pharmacodynamics effect P(i) molecular pre-prescription, and then producing novel prescriptions.

Description

technical field [0001] The invention relates to a screening method for the effective substance basis of traditional Chinese medicines, in particular to a computer virtual screening method for the effective substance basis of traditional Chinese medicine compound prescriptions. Background technique [0002] Traditional Chinese medicine compound is the main method of traditional Chinese medicine to treat diseases. It is well known that the compound has curative effect, but its composition is complex, and the mechanism of treatment is still inconclusive, which hinders the modernization process of the compound to a certain extent. At present, domestic research on compound prescriptions mostly focuses on the extraction of effective parts or the separation of single effective substances to develop new Chinese medicines, but the development cycle is long, the cost is high, the level is not high and there are many repetitions. How to find a more economical and effective method or te...

Claims

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Application Information

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IPC IPC(8): C40B30/02
Inventor 刘培勋龙伟洪阁高静
Owner INST OF RADIATION MEDICINE CHINESE ACADEMY OF MEDICAL SCI
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