Method for predicating toxicity MOA (mode of action) of pharmaceutical product

A technology of toxicity and pharmaceuticals, applied in chemical property prediction, special data processing applications, instruments, etc., to achieve the effect of lifting limitations, reducing development costs, and improving robustness

Inactive Publication Date: 2018-07-10
DALIAN NATIONALITIES UNIVERSITY
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0005] With the development of computers and mathematics in the fields of toxicology and drug discovery, some scholars will judge the drug's mode of action based on the drug's molecular formula, structural formula, molecular structural features, main active ingredients, properties, and the interaction target between the drug and the organism. , and then establish a QSAR model to predict drug toxicity. However, the process of judging the MOA of a drug through molecular structural features often has a lot of inconvenience, and the accuracy of the prediction results still needs to be further improved.

Method used

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  • Method for predicating toxicity MOA (mode of action) of pharmaceutical product
  • Method for predicating toxicity MOA (mode of action) of pharmaceutical product
  • Method for predicating toxicity MOA (mode of action) of pharmaceutical product

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0025] Taking 33 known medicines as an example, the corresponding acute and chronic data are obtained according to the acute toxicity test or the medicine information database, according to the formula Calculate the drug R-ACT and its logR-ACT, and classify the MOA of the drug according to the Log R-ACT value. When log R-ACT≤1.5, the MOA of the drug is an anesthetic compound. When 1.5figure 1 .

[0026] Table 1 Pharmaceutical R-ACT and its MOA

[0027]

[0028]

Embodiment 2

[0030] The method of Example 1 was used to evaluate the R-ACT and MOA of the same drug in different organisms. The evaluation results are shown in Table 2.

[0031] Table 2 R-ACT and MOA of the same drug in different organisms

[0032]

[0033]

[0034] Note: ▲-anesthetic compound ■-reactive compound ●-transitional compound

[0035] It can be seen from this embodiment that the same drug exhibits the same MOA for different organisms, and the screening method provided by the present invention has a high accuracy rate.

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Abstract

The invention belongs to the field of medicine toxicity analysis and provides a method for predicating a toxicity MOA (mode of action) of a pharmaceutical product. LC50 concentration data and NOCE concentration data are substituted into a formula shown in the description, an R-ACT value is obtained, a logR-ACT is substituted into an evaluation scope, and the toxicity MOA of the pharmaceutical product is judged. By means of the method, the MOA of the pharmaceutical product can be rapidly predicted and distinguished, the evaluation result accuracy is higher, the test cycle can be shortened to acertain extent, the development of drugs is reduced, limitation of the influence of toxicity MOA of a toxicity predication model is relieved, the stability of the joint toxicity predication model is improved, and the method has great significance in establishment of a toxicological effect QSAR (quantitative structure-activity relationship) model.

Description

technical field [0001] The invention belongs to the field of drug toxicity and toxicology analysis, and in particular relates to a processing method for predicting drug action mode screening. Background technique [0002] With the increasingly common occurrence of compound pollution, the mechanism of compound pollution becomes more complicated. According to research, pharmaceutical ingredients are mainly present in surface water in the concentration range of ppt to ppb, and the ingredients in pharmaceuticals that affect the surrounding environment and organisms are biologically active substances (APIs) in pharmaceuticals. Active compounds have serious potential impact on the environment due to factors such as high usage rate and large environmental discharge, and the potential impact of this kind of pharmaceuticals can be compared with the harm of agricultural chemicals to the environment. The effects of these biologically active substances has attracted public and scientif...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F19/00
CPCG16C20/30
Inventor 董玉瑛方政赵晶晶孙国权邹学军
Owner DALIAN NATIONALITIES UNIVERSITY
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