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A virtual screening method for human transthyretin interferents

A virtual screening technology for thyroxine protein, which is applied in the fields of instruments, calculations, electrical digital data processing, etc., can solve problems such as unsystematic screening strategies and methods, single prediction models, etc.

Active Publication Date: 2018-10-16
DALIAN UNIV OF TECH
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

Problems solved by technology

[0009] (1) Only a single prediction model was constructed, without a systematic screening strategy and method;
[0010] (2) Only applicable to brominated flame retardants such as polybrominated diphenyl ethers and hydroxyl polybrominated diphenyl ethers and perfluorinated and polyfluorinated chemicals

Method used

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  • A virtual screening method for human transthyretin interferents
  • A virtual screening method for human transthyretin interferents
  • A virtual screening method for human transthyretin interferents

Examples

Experimental program
Comparison scheme
Effect test

Embodiment 1

[0089] 2,4,6-Tribromoaniline has no transthyretin interference activity (logRP=-4.011). The steps of utilizing the present invention to predict its interference activity are as follows:

[0090] Molecular descriptor calculated from Dragon, n of 2,4,6-tribromoaniline N =1, it is a nitrogen-containing organic chemical, which is not in the mechanism domain of the method, and cannot enter the next step of calculation.

[0091] The interfering activity of 2,4,6-tribromoaniline on human transthyretin could not be predicted using the model.

Embodiment 2

[0093] Interference activity of 2'-hydroxy-2,3',4,4'-tetrabromodiphenyl ether on human transthyretin logRP=-1.871×10 -1 . The steps of utilizing the present invention to predict its interference activity are as follows:

[0094] Molecular descriptor calculated from Dragon, n of 2'-hydroxy-2,3',4,4'-tetrabromodiphenyl etherN = 0, it is an organic chemical that does not contain nitrogen, within the mechanism domain of the method, and can enter the next step of calculation;

[0095] its n Car =12>0, it is an aromatic organic chemical, and its n ArOH +n ArCOOH =1>0, it is a phenolic organic chemical, which belongs to chemical category I within the mechanism domain of the method, and can enter the next step of calculation;

[0096] According to the classification results of chemicals, model 1 was selected for activity prediction.

[0097] According to the molecular structure of 2'-hydroxyl-2,3',4,4'-tetrabromodiphenyl ether, its leverage value is 0.03, which is within the appl...

Embodiment 3

[0105] The interference activity of 3,3',4,4',5-pentachlorobiphenyl on human transthyretin logRP=-3.354. The steps of utilizing the present invention to predict its interference activity are as follows:

[0106] Molecular descriptors calculated from Dragon, n for 3,3',4,4',5-pentachlorobiphenyl N = 0, it is an organic chemical that does not contain nitrogen, within the mechanism domain of the method, and can enter the next step of calculation;

[0107] its n Car =12>0, it is aromatic organic chemicals;

[0108] no ArOH +n ArCOOH = 0, not phenolic or benzoic organic chemicals;

[0109] no ROH +n RCOOH +n SO2OH +n SOOH =0, aromatic organic chemicals without hydroxyl or carboxyl or sulfonic acid or sulfinic acid groups;

[0110] no ArX =5>0, it is a halogenated aromatic organic chemical, which belongs to chemical category III within the mechanism domain of the method, and can enter the next step of calculation;

[0111] According to the classification results of chemi...

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Abstract

The present invention discloses a virtual screening method of human transthyretin (hTTR) disturbing chemicals, belonging to the field of methods of screening environmental endocrine disturbing chemicals. According to the virtual screening process, firstly, chemicals are classified based on ten radical groups, then a disturbing effect of each chemical on the hTTR is predicted by using a quantitative structure-active relationship model, so that whether the chemical has a capability of disturbing transport of the thyroxine by the hTTR is determined according to a predicted effect value, and the strength of the disturbing capability is also determined. The process of screening the hTTR disturbing chemicals is simple and reasonable, and the method is accurate and reliable, is easy to be programmed, and can be applied to virtual screening of potential hTTR disturbing chemicals in an application domain and priority setting of potential disturbing chemicals.

Description

technical field [0001] The invention relates to a virtual screening method for human transthyretin disruptors, belonging to the field of screening methods for environmental endocrine disruptors. Background technique [0002] Internationally, the potential environmental endocrine disrupting activity has been regarded as one of the important indicators for evaluating the health risks of organic chemicals. The interference of organic chemicals with the thyroid hormone (TH) system is one of the important mechanisms through which they interfere with the endocrine system. TH plays an important regulatory role in the growth, development, differentiation, thermogenesis and other processes of vertebrates. Under normal physiological conditions, TH needs to be transported to the target tissue by transthyretin (TTR, TBG, ALA) to produce the biological effect of TH transduction. However, some substances can affect TH homeostasis by competing with TH for the carrier protein binding site...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F19/00
CPCG16C20/30
Inventor 陈景文杨先海李雪花傅志强
Owner DALIAN UNIV OF TECH
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