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A kind of method for screening chitinase ofcht I inhibitor

A chitinase and inhibitor technology, applied in the field of drug screening, can solve the problems of high cost, long time and heavy workload, etc.

Active Publication Date: 2021-07-13
CHINA AGRI UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0004] The conventional method of drug screening is random screening, that is, a large number of compounds are screened according to pharmacological models. This method has a large workload, takes a long time, is expensive, and is relatively blind

Method used

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  • A kind of method for screening chitinase ofcht I inhibitor
  • A kind of method for screening chitinase ofcht I inhibitor
  • A kind of method for screening chitinase ofcht I inhibitor

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Embodiment

[0054] I. Drug screening

[0055] 1) Obtain the three-dimensional structure (PDB ID: 3WL1, 3WQV) of the OFCHT I and the ligand (PDB ID: 3WL1, 3WQV) from Protein Data Bank, using the Align / SuperPose module in MoE 2016.08, compare the two crystal complex ligand binding position, Determine the active pocket, see figure 1 , figure 1 Ofcht I-CAD- (GLCNAC) 2 / 3 (3WL1, Green) and OFCHT I-CAD- (GLCNAC) 5 (3wqv, yellow) crystal complex is superimposed; in which the blue region is an enzyme active pocket.

[0056]2) software MOE of 2016.08 Calculate Descriptors module calculates SPECS library weight of all the compounds (molecular weight), ClogP (calculated log octanol / water partitioncoefficient), HBA (number of H-bond acceptor atoms), HBD (number of H -Bond Donoratoms, Rob (Number of AROTABLE BONDS), and ARB (Number Of ATOMS) parameters, based on the type of pesticide rules: Weight <435, ClogP <6, HBA <6, HBD <2, ROB <9, a small molecule compound of Arb <17, establishing a database 1;

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Abstract

The invention provides a method for screening chitinase OfCht I inhibitors. Firstly, according to the pesticide-like rules, qualified small molecular compounds are screened out in the SPECS library, and a database 1 is established; and OfCht I is obtained from the Protein Data Bank. The three-dimensional structure of the co-crystal with the ligand is compared and analyzed to determine the active pocket; then according to the interaction analysis, the pharmacophore model based on the receptor is established, and the database 1 is screened to establish the database 2; then, using the molecular docking program, Docking and scoring the small molecule compounds in database 2 to establish database 3; finally, using the skeleton analysis module in the software, the compounds in database 3 were classified into skeletons to obtain the chitinase OfCht I inhibitor with the structure of formula (I) The research shows that the chitinase OfCht I inhibitor has better inhibitory activity for chitinase OfCht I.

Description

Technical field [0001] The present invention relates to a pharmaceutical screening, and more particularly to a method of screening a nut-tinyra-phthase OFCHT I inhibitor. Background technique [0002] Sucenase OFCHT I is an important enzyme in agricultural pest asian corn, which belongs to the glycoside hydrolase 18 families (GH18) Group i chi-tinyransin, mainly responsible for the old epidermal degradation of the old epidermis of the insect For the growth and development of insects, inhibition of its role in insects, it will interfere with the normal growth and development of insects, and achieve the purpose of preventing pests. Therefore, the chi-tinrase Ofcht I is an important pesticide action target, which can be used as a potential drug for preventing pests. [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, however, some of the above inhibitors have we...

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G16C20/50G16C20/70G16C20/40G16C10/00
CPCG16C10/00G16C20/40G16C20/50G16C20/70
Inventor 张莉董雅雯袁德凯凌云
Owner CHINA AGRI UNIV
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