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Pyrethroid hapten design based on computer molecular simulation technique and application

A technology of pyrethroids and pyrethroids, which is applied in the field of detection of pyrethroid pesticides to achieve the effect of saving time and money and good predictive ability

Active Publication Date: 2013-01-30
JIANGNAN UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

At present, there is no report on the use of computer software technology Discovery Studio 2.5 to design the general hapten of pyrethroid pesticides in China

Method used

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  • Pyrethroid hapten design based on computer molecular simulation technique and application
  • Pyrethroid hapten design based on computer molecular simulation technique and application
  • Pyrethroid hapten design based on computer molecular simulation technique and application

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Experimental program
Comparison scheme
Effect test

Embodiment Construction

[0034] (1) Determine the immunogen hapten and coating hapten

[0035] (a) The charge properties of each pyrethroid pesticide and hapten were calculated using Gaussian software.

[0036] Table 1 Summary table of charge distribution of various haptens and target substances

[0037] Pyrethroid pesticides total atomic charge Cypermethrin burden Fenpropathrin burden S-fenvalerate burden deltamethrin burden Bifenthrin burden cis-permethrin burden hapten Hapten1 burden Hapten2 burden Hapten3 burden Hapten4 just Hapten5 just Hapten6 just

[0038](b) Use Discovery Studio 2.5 to construct the three-dimensional molecules of each hapten and pyrethroid pesticide, open Discovery Studio 2.5, from the View menu, open Toolbars, select Sketching; open a molecular display window (Molecule Window), File>new >Molecule Window; then construct the 3D spatial conformation of the compou...

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PUM

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Abstract

The invention relates to pyrethroid hapten design based on a computer molecular simulation technique and an application, which belongs to the technical field of pyrethroid pesticide detection. Six kinds of available hapten are designed by using the pyrethroid hapten design. Gaussian software is utilized to calculate charge distribution of the hapten and a target object, and Discovery Studio 2.5 software is utilized to establish spatial conformation of the hapten and the target object. By comparison, the hapten with the highest degree of structure similarity is selected as immune hapten (hapten 1), the hapten is predicted to generate a good immune effect, and the hapten with higher structure difference is selected as coated hapten (hapten 5). The computer molecular simulation software is successfully used by the method to design the hapten of a pyrethroid pesticide; a mass selection antibody which is used for identifying the pyrethroid pesticide is prepared through synthesis of immunogen and immunity, serum screening, fusion, screening and acrylics; the method is proven to have strong predictive ability, and time and funds are saved; and a new method is provided for later analyzing and researching immunology.

Description

technical field [0001] A hapten design and application of pyrethroids based on computer molecular simulation technology, with the help of computer technology to calculate and simulate the charge distribution and spatial conformation of haptens, is a hapten structure for designing class II pyrethroid pesticides The new method relates to the technical field of detection of pyrethroid pesticides. Background technique [0002] Pyrethroids are a class of biomimetic insecticides developed on the basis of the chemical structure of natural pyrethroids. It has the characteristics of stable properties, not easy to photolysis, low concentration, strong contact effect, fast insecticide speed, short residual effect time, low toxicity to higher animals and birds, no special odor, high safety factor, and little environmental pollution. , are widely used in agriculture, animal husbandry and household pest control, especially with the prohibition of highly toxic organophosphorus pesticides,...

Claims

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Application Information

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IPC IPC(8): G01N33/531G06F17/50
Inventor 匡华陈秀金郭金英刘丽强胥传来王利兵
Owner JIANGNAN UNIV
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