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Method for judging cool taste degree of compound

A discrimination method and compound technology, applied in the field of molecular simulation, to achieve fast calculation speed, accurate discrimination results, and convenient application

Pending Publication Date: 2020-11-13
CHINA TOBACCO YUNNAN IND
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0002] Cool compounds are compounds with a certain cool feeling, such as menthol, WS-3 (N-ethyl-p-menthyl-3-carboxamide), WS-23 (2-isopropyl-N,2,3- Compounds such as trimethylbutanamide are cooling compounds, and there is currently no method for judging the cooling properties of small molecules

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  • Method for judging cool taste degree of compound
  • Method for judging cool taste degree of compound
  • Method for judging cool taste degree of compound

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Embodiment 1

[0042] The method for judging the degree of cooling of the compound of this embodiment includes the following steps:

[0043] (1) Ligand and receptor molecule settings.

[0044] First, perform MM2 energy optimization for each ligand molecule to be docked. There are corresponding modules in the Chem 3D software to complete the calculation, and then save it in pdb format. Use Ligand in AutoDock to read each small molecule file, and perform active rotation key processing on it. AutoDocK software is used to determine the rotatable key. The above are conventional methods. The maximum number of rotatable keys is set to 6. Then save it as a pdbqt file.

[0045] After the receptor protein TRPM8 is read by AutoDock, it is dewatered, hydrogenated, and point charges calculated, and then saved as a rigid pdbqt file; dewatering, hydrogenation, and point charge calculation are all routine operations, which are operated on AutoDock software That's it. Complete the grid box parameter settings of ...

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Abstract

The invention discloses a method for judging the cool taste degree of a compound. The method comprises the following steps: respectively substituting result parameter values into a judgment function,and taking the maximum result value as the judgment result of the cool taste degree of potential cool taste micromolecules. According to the invention, starting from the principle of generating body fluid, analysis is carried out according to the butt joint result of the cool taste micromolecules and the receptor protein TRPM8, the established cool taste discrimination model is combined to judge the cool taste degree of the cool taste micromolecules, and the method has the advantages of being high in discrimination accuracy, visual and three-dimensional in result, capable of carrying out batchprocessing in combination with programs and convenient to apply.

Description

Technical field [0001] The invention belongs to the field of molecular simulation, and specifically relates to a method for judging the cooling degree of compounds. Background technique [0002] Cooling compounds are compounds with a certain cooling sensation, such as menthol, WS-3 (N-ethyl-p-menthyl-3-carboxamide), WS-23 (2-isopropyl-N,2,3- Compounds such as trimethylbutanamide are cooling compounds, and there is currently no method for judging the cooling properties of small molecules. [0003] The reason why humans can feel cool taste substances is physiologically because the small molecules of cool taste specifically bind to the active region of the corresponding receptor protein TRPM8 in the human body, thereby inducing downstream signals to produce the corresponding cooling taste. Molecular docking refers to the known three-dimensional structure of two molecules (usually small molecule ligands and macromolecular protein receptors), to study whether the two can be combined, t...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/30G16C20/20
CPCG16C20/30G16C20/20
Inventor 杨乾栩颜克亮陈微马骥周国福周博杨莹刘晓波
Owner CHINA TOBACCO YUNNAN IND