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.
CN106407665BActive Publication Date: 2018-10-16DALIAN UNIV OF TECH
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Patent Information

Authority / Receiving Office
CN · China
Patent Type
Patents(China)
Current Assignee / Owner
DALIAN UNIV OF TECH
Publication Date
2018-10-16

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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.
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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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