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A new screening method for pesticides

A screening method and pesticide technology, applied in cheminformatics data warehouse, forecasting, instruments, etc., can solve problems such as human toxicity safety risk and environmental safety risk, and achieve the goal of ensuring human safety, improving efficiency, and reducing environmental safety risk Effect

Inactive Publication Date: 2018-05-01
CHINA AGRI UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

However, this new pesticide development method only considers the relationship between pesticide molecules and targets, but does not pay attention to the relationship between pesticide molecules and non-target human body and organisms in the environment, thus easily causing human toxicity safety risks and Environmental Safety Risk

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0051] Example 1 - Insecticides

[0052]There are 56 insecticide molecules to be selected. The molecular model of the candidate pesticide was constructed using Sybyl software and optimized for 5000 steps using the energy minimization module. The binding constant in the potency calculation and scoring step adopts the experimental value of the insecticide molecule and its target protein experiment, and the range is 9.6×10 2 to 8.1×10 7 L·mol -1 . Among them, 16 are A-level, 19 are B-level, 10 are C-level, and 11 are D-level. Toxicity calculation and scoring were carried out using the Surflex-Dock molecular docking module in Sybyl software, and the human serum albumin model used the X-crystal diffraction data of HSA in the PDB database (protein data bank, http: / / www.rcsb.org / ), No. Molecular model for 1H9Z. Toxicity calculation scoring results range in 3.5×10 2 to 6.4×10 8 L·mol -1 Among them, 19 are A-level, 11 are B-level, 14 are C-level, and 12 are D-level. The envir...

Embodiment 2

[0053] Example 2 - Herbicides

[0054] There are 40 herbicide molecules to be selected. The molecular model of the herbicide to be selected was constructed using Gaussian09 software and optimized by the combined method of PM3 and HF-631G. The binding constant in the potency calculation and scoring step adopts the experimental value of the herbicide molecule and its target protein experiment, and the range is 4.3×10 3 to 4.1×10 8 L·mol -1 , of which 10 are A-level, 18 are B-level, 12 are C-level, and 0 are D-level. Toxicity calculation and scoring were carried out using the Surflex-Dock molecular docking module in Sybyl software, and the human serum albumin model used the X-crystal diffraction data of HSA in the PDB database (protein data bank, http: / / www.rcsb.org / ), No. Molecular model for 1H9Z. Toxicity calculation scoring results range in 7.5×10 2 to 3.2×10 8 L·mol -1 Among them, 10 are A-level, 16 are B-level, 4 are C-level, and 10 are D-level. The environmental ri...

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PUM

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Abstract

The invention belongs to the technical field of pesticide development, and particularly relates to a novel pesticide screening method. The method includes the following steps of firstly, establishing a model, wherein on the basis of the structural formula of to-be-selected pesticide molecules, the three-dimensional molecular model is established; secondly, conducting prediction and estimation, wherein the efficacy calculating and scoring, the toxicity calculating and scoring and the environment risk calculating and scoring of the to-be-selected pesticide molecules are conducted; thirdly, conducting classifying and screening, wherein the calculating and storing results of the three aspects are analyzed and classified by means of a mathematical model, and a high-efficiency, low-toxicity and environment-friendly novel pesticide molecule library is finally obtained according to the classifying result.

Description

technical field [0001] The invention belongs to the technical field of pesticide development, and in particular relates to a novel pesticide screening method. Background technique [0002] Pesticides are mainly used to kill insects, fungi and other organisms that harm crop growth, so as to protect and promote the growth of plants and crops. Pesticides play an irreplaceable role in human agricultural activities, food production and environmental protection. With people's demand for high efficiency, safety and diversity of pesticides, the development of new pesticides is essential. [0003] The traditional pesticide development adopts the method of high-throughput synthesis and screening. By synthesizing a large number of new compounds with different structures and testing the biological activities of different compounds, new pesticides with specific activities are screened out. This method has extremely low efficiency, huge development investment, long development cycle (ye...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06Q10/04G06Q50/02
CPCG16C10/00G16C20/30G16C20/90
Inventor 孙英刁剑雄刘航
Owner CHINA AGRI UNIV
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