Cotton bollworm sterol carrier protein 2 inhibitor and virtual screening method thereof

A carrier protein and virtual screening technology, which is applied to insecticides, botanical equipment and methods, biocides, etc., can solve problems such as lack of, inability to synthesize cholesterol, and no reports on the development of lepidopteran insects, so as to improve screening efficiency , The effect of shortening the screening time

Inactive Publication Date: 2016-11-16
HUBEI UNIV OF TECH
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Problems solved by technology

However, insects lack at least three key enzymes for cholesterol synthesis, and cannot synthesize cholesterol by themselves. In order to meet the needs of growth, development and rep

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  • Cotton bollworm sterol carrier protein 2 inhibitor and virtual screening method thereof
  • Cotton bollworm sterol carrier protein 2 inhibitor and virtual screening method thereof
  • Cotton bollworm sterol carrier protein 2 inhibitor and virtual screening method thereof

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Embodiment Construction

[0029] In order to better illustrate the purpose and technical solution of the invention, the above content of the present invention will be further described in detail below in the form of examples, but the scope of protection of the present invention is not limited to the following examples.

[0030] 1. Obtain the PDB data file and small molecule compound library of the cotton bollworm SCP-2 protein

[0031] Obtain the NMR structure of HaSCP-2 (PDBID: 4UEI) from the PDB database (http: / / www.rcsb.org / pdb / home / home.do), select the structure with the lowest energy and use AutoDock tools-1.5.6 software Pretreatment such as hydrogenation and charge calculation. Select the Maybridge database (http: / / www.maybridge.com / ), use Raccoon v1.0 software to hydrogenate small molecule compounds and assign charges, and use PyRx 0.8 to minimize the energy of small molecules and further convert them into pdbqt format files .

[0032] 2. Determine the active center, analyze key amino acid res...

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Abstract

The invention belongs to the technical field of agricultural biotechnologies, and relates to establishment of a cotton bollworm sterol carrier protein 2 (SCP-2) small-molecule inhibitor virtual screening method. The method comprises the following steps: according to structural data of cotton bollworm sterol carrier protein 2 (SCP-2), analyzing a key amino acid residue so as to confirm a binding pocket; screening, scoring and calculating binding free energy by using molecular docking software; performing structure clustering and visual analysis on an obtained compound, thereby obtaining a small-molecule inhibitor for SCP-2 protein. The small-molecule inhibitor can be applied to screening, study and development of novel environmental-friendly pesticides for multiple agricultural pests of lepidoptera as the main target.

Description

technical field [0001] The invention relates to a new pesticide screening method, in particular to the establishment of a virtual screening method for the sterol carrier protein 2 inhibitor of the cotton bollworm. Background technique [0002] The increasing resistance of agricultural pests to insecticides is a serious threat to the sustainable development of agriculture and human survival. Finding new targets and developing new types of pesticides with high efficiency, low toxicity and environmental friendliness are important and urgent research tasks for pest control. [0003] Cholesterol is a structural component of insect cell membranes and a precursor for the synthesis of ecdysone. However, insects lack at least three key enzymes for cholesterol synthesis and cannot synthesize cholesterol by themselves. In order to meet the needs of growth, development and reproduction, insects must obtain cholesterol from food or provide cholesterol through symbiotic microorganisms. T...

Claims

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Application Information

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IPC IPC(8): A01N45/02A01P7/04G06F19/00
CPCA01N45/02G16C20/30G16C20/50
Inventor 蔡俊杜新凯杜馨王常高林建国
Owner HUBEI UNIV OF TECH
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