Method for screening chitinase OfChtI inhibitor

A chitinase and inhibitor technology, applied in the field of drug screening, can solve the problems of long time consumption, high blindness and high cost, and achieve the effects of simple preparation method, good inhibitory activity and good application prospect.

Active Publication Date: 2018-03-23
CHINA AGRI UNIV
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  • Abstract
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  • Application Information

AI Technical Summary

Problems solved by technology

[0004] The conventional method of drug screening is random screening, that is, a large number of compounds are screened acc

Method used

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  • Method for screening chitinase OfChtI inhibitor
  • Method for screening chitinase OfChtI inhibitor
  • Method for screening chitinase OfChtI inhibitor

Examples

Experimental program
Comparison scheme
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Embodiment

[0054] 1. Drug screening

[0055] 1) Obtain the three-dimensional structure (PDB ID: 3WL1, 3WQV) of the co-crystal of OfCht I and ligands from the Protein Data Bank, and use the Align / Superpose module in MOE 2016.08 to compare and analyze the positions of the ligand binding cavities of the two crystal complexes. Identify active pockets, see results figure 1 , figure 1 OfCht I-CAD-(GlcNAc) 2 / 3 (3WL1, green) and OfCht I-CAD-(GlcNAc) 5 (3WQV, yellow) Overlay of the crystal complex; the blue area is the enzyme active pocket.

[0056]2) Use the Calculate Descriptors module in the software MOE 2016.08 to calculate the weight (molecular weight), ClogP (calculated log octanol / water partition coefficient), HBA (number of H-bond acceptor atoms), HBD (number of H-bond acceptor atoms) of all compounds in the SPECS library -bond donoratoms), ROB (number of rotatable bonds), and ARB (number of aromatic atoms) parameters, according to the pesticide-like rules, select the eligible conditi...

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Abstract

The invention provides a method for screening a chitinase OfChtI inhibitor. The method comprises the steps that firstly, according to a pesticide-similar performance rule, micromolecular compounds which accord with the condition are screened out from an SPECS library, and a first database is established; a three-dimensional structure of OfChtI and a ligand eutectic crystal is acquired from a Protein Data Bank, compared and analyzed, and an active pocket is determined; then, according to mutual application and analysis, a pharmacophore model based on a receptor is established, the first database is screened, and a second database is established; then, by using a molecular docking program, micromolecular compounds in the second database are docked and graded, and a third database is established; finally, by using a framework analysis model in software, compounds in the third database are subjected to framework classification, and the chitinase OfChtI inhibitor with the structure is obtained, wherein the structure is shown in the formula (I). Through research, it is indicated that the chitinase OfChtI inhibitor has good inhibitory activity on chitinase OfChtI.

Description

technical field [0001] The invention relates to the field of drug screening, in particular to a method for screening chitinase OfCht I inhibitors. Background technique [0002] Chitinase OfCht I is an important enzyme in the agricultural pest Asian corn borer, which belongs to the group I chitinase of the glycoside hydrolase 18 family (GH18), and is mainly responsible for the degradation of chitin in the old cuticle when insects molt , is very important for the growth and development of insects, and inhibiting its function in the body of insects will interfere with the normal growth and development of insects and achieve the purpose of controlling pests. Therefore, chitinase OfCht I is an important target of pesticides, and its inhibitors can be used as potential drugs for pest control. [0003] In recent years, some OfCht I small molecule inhibitors, such as (GlcN) 2 , (GlcN) 3 , (GlcN) 4 , (GlcN) 5 , (GlcN) 6 , (GlcN) 7 , TP3, FQ1, FQ2, and FQ3 have been discovered ...

Claims

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Application Information

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IPC IPC(8): G06F19/00
CPCG16C10/00G16C20/40G16C20/50G16C20/70
Inventor 张莉董雅雯袁德凯凌云
Owner CHINA AGRI UNIV
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