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Virtual screening method for polyphenol oxidase inhibitor

A polyphenol oxidase, virtual screening technology, applied in computer combinatorial chemistry and other directions, can solve the problem of high cost, achieve fast speed, improve screening accuracy, and solve the effect of hanging ash

Active Publication Date: 2019-03-26
YUNNAN ACAD OF TOBACCO AGRI SCI
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

Traditional inhibitor research and development methods mainly rely on a large number of synthesis and biological activity tests, which are very costly

Method used

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Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0041] A virtual screening method for polyphenol oxidase inhibitors, comprising the following steps:

[0042] A. Training prediction model:

[0043] 1. Obtain the IC of tyrosinase (a polyphenol oxidase) inhibitor from the literature, ChEMBL and other data 50 activity data;

[0044] 2. With IC 50 =10uM is the dividing line, marking these inhibitors as active and inactive;

[0045] 3. Convert all inhibitor molecules into three-dimensional molecular structures in SDF format;

[0046] 4. For each inhibitor molecule, use the PaDEL program to calculate multiple molecular descriptors;

[0047] 5. Use the descriptors of all molecules together with the information of whether they are active molecules as a data set, use the libsvm program to carry out model training of the support vector machine algorithm, divide the data set into a training set and a test machine randomly, and perform a 5-fold multiplication of the results Cross-validation to ensure the reliability of the predicti...

Embodiment 2

[0057] A virtual screening method for polyphenol oxidase inhibitors, comprising the following steps:

[0058] S1, training predictive model: take the biological activity data of polyphenol oxidase inhibitor as training set, utilize the libsvm program that realized support vector machine algorithm, train and obtain the predictive model of polyphenol oxidase inhibitor; Described training also includes Randomly divide the data set into a training set and a test set, and perform 5-fold cross-validation on the prediction model results to ensure the reliability of the prediction model;

[0059] The method for obtaining the biological activity data of the polyphenol oxidase inhibitor comprises the following steps:

[0060] 1) Collect polyphenol oxidase inhibitors with known activity and their IC50 data from literature; the polyphenol oxidase inhibitor with known activity is flue-cured tobacco polyphenol oxidase inhibitor with known activity;

[0061] 2) to IC 50 =10uM is the demarc...

Embodiment 3

[0071] A virtual screening method for polyphenol oxidase inhibitors, comprising the following steps:

[0072] S1, training predictive model: take the biological activity data of polyphenol oxidase inhibitor as training set, utilize the libsvm program that realized support vector machine algorithm, train and obtain the predictive model of polyphenol oxidase inhibitor; Described training also includes Randomly divide the data set into a training set and a test set, and perform 5-fold cross-validation on the prediction model results to ensure the reliability of the prediction model;

[0073] The method for obtaining the biological activity data of the polyphenol oxidase inhibitor comprises the following steps:

[0074] 1) Collect polyphenol oxidase inhibitors with known activity and their IC50 data from the ChEMBL database; the polyphenol oxidase inhibitor with known activity is a flue-cured tobacco polyphenol oxidase inhibitor with known activity, and the The polyphenol oxidase...

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Abstract

The invention discloses a virtual screening method for a polyphenol oxidase inhibitor. Polyphenol oxidase is a main factor which can cause ash suspension of flue-cured tobaccos, and the ash suspensionoccurs in the fire-curing process can be remarkably reduced through inhibiting the activity of polyphenol oxidase. According to the method, the polyphenol oxidase inhibitor is screened through machine learning based on a support vector machine algorithm. Compared with traditional methods of high throughput screening and the like based on pharmacological activity experiments, the virtual screeningmethod has the advantages that the screening process of the inhibitor is simulated on a computer, the possible activity of a compound is predicted, and a potential inhibitor for screening polyphenoloxidase is screened; and the virtual screening method has the characteristics of low cost and high speed and efficiency.

Description

technical field [0001] The invention belongs to the technical field of screening polyphenol oxidase inhibitors, and in particular relates to a virtual screening method for polyphenol oxidase inhibitors. Background technique [0002] Hanging ash smoke is a kind of cured tobacco leaf that is easily produced during the curing process of flue-cured tobacco in my country. It is also one of the unavoidable roasted tobacco leaves during the tobacco leaf curing process. Although the factors for the formation of hanging ash smoke are complex, including the complexity of the cultivation conditions and the complexity of the tobacco leaf curing process, from the perspective of the molecular level of the tobacco curing process, the enzymatic browning reaction that occurs during the curing process is the most important factor. The root cause of hanging ash. Under the action of polyphenol oxidase, the polyphenols in the tobacco leaves are oxidized to produce light red to dark brown quino...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C20/64
Inventor 邹聪明刘俊军黄维陈颐胡彬彬李军营赵高坤任可陈妍洁苏家恩胡小东
Owner YUNNAN ACAD OF TOBACCO AGRI SCI