Construction and application of a model for distinguishing between androgen and antiandrogen effects of substance

An anti-androgen and androgen technology, which is applied in the analysis of two-dimensional or three-dimensional molecular structures, biological systems, sequence analysis, etc., can solve the problems that QSAR cannot distinguish activities, cannot cope with quantitative chemicals, and cannot predict activities, etc.

Inactive Publication Date: 2019-01-29
NANJING UNIV
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  • Abstract
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Problems solved by technology

[0005] (1) Existing in vivo and in vitro screening methods cannot cope with the increasing number of chemicals
[0006] (2) Existing traditional QSAR cannot distinguish activities, while molecular docking and molecular dynamics often only focus on a specific conformation of a compound and conformational changes within a limited time
[0008] Bioassay screening methods for pseudo / anti-androgenic effects of each environmental organic pollutant are time- and financial-intensive
The existing virtual screening methods have the problem of being unable to predict the activity (QSAR) or only predicting the activity of a class of substances

Method used

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  • Construction and application of a model for distinguishing between androgen and antiandrogen effects of substance
  • Construction and application of a model for distinguishing between androgen and antiandrogen effects of substance
  • Construction and application of a model for distinguishing between androgen and antiandrogen effects of substance

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Embodiment Construction

[0030] In order to make the objectives, technical solutions and advantages of the present invention clearer, the present invention will be further described in detail below with reference to the embodiments. It should be understood that the specific embodiments described herein are only used to explain the present invention, but not to limit the present invention.

[0031] Environmental androgen substances and anti-androgen substances exist widely in the environment. The substances exist in trace concentrations in the environment, but they can seriously interfere with the endocrine function of organisms in the environment, resulting in the phenomenon of hermaphroditism. Faced with the increasing number of potential androgen receptor-interfering substances, there is an urgent need to develop a rapid screening method. The present invention establishes a model for distinguishing androgenic effect and anti-androgen effect of substances by simulating the binding process of androgen...

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Abstract

The invention belongs to the technical field of testing or analyzing substances by measuring chemical or physical properties, and discloses a model for distinguishing between androgen and antiandrogeneffects of a substance, and a construction method and application thereof. The model for distinguishing between androgen and antiandrogen effects of the substance adopts a Surflex-Dock program of theSYBYL to dock a ligand into an AR. The model is established by binding mode of dihydrotestosterone (DHT) and hydroxyflutamide (HFT) with AR, and is further used in a novel brominated flame retardant;after the simulation is ended, the agreement between the antagonist-bound H12 helix and other structures is significantly weakened, so that the stability of the H12 helix is reduced, but the agonistcan maintain the stability of H12; and the method can be used to initially screen the agonism and antagonism of the substance.

Description

technical field [0001] The invention belongs to the technical field of testing or analysis by means of measuring chemical or physical properties, and particularly relates to a model for distinguishing androgenic and anti-androgenic effects of substances, as well as a construction method and application. Background technique [0002] At present, the prior art commonly used in the industry is as follows: the endocrine disrupting effect of a chemical substance is an important part of its comprehensive toxicity. According to the definition of the US EPA, endocrine disruptors refer to environmental substances that can affect the homeostasis, reproduction and development of organisms by interfering with the synthesis, secretion, transport, metabolism, binding and removal of endogenous hormones. Among them, environmental androgens Substances are an important class of pollutants, among which substances that can simulate the activation of androgen receptors by natural androgens are c...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B5/00G16B50/00
CPCG16B30/10G16B15/30G16B5/00G16B15/20G16C20/64
Inventor 刘红玲石来昊
Owner NANJING UNIV
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