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An endocrine disruptor high-throughput screening model and a screening method

An endocrine disruptor, high-throughput technology, applied in the field of high-throughput screening model and screening of endocrine disruptors, to achieve the effect of excellent prediction effect

Active Publication Date: 2019-05-28
NANJING UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0008] The purpose of the present invention is to overcome the deficiency in the prior art that the endocrine disruptors mediated by potential nuclear receptors cannot be effectively screened at high throughput, and provide a high-throughput screening model and screening method for endocrine disruptors, which can High-throughput screening of potential nuclear receptor-mediated endocrine disruptors, and can determine the receptor-competitive activity and mimetic activity of nuclear receptor-mediated endocrine disruptors

Method used

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  • An endocrine disruptor high-throughput screening model and a screening method
  • An endocrine disruptor high-throughput screening model and a screening method
  • An endocrine disruptor high-throughput screening model and a screening method

Examples

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Embodiment 1

[0061] combine Figure 1-3 shown, where figure 1 Flow chart of hierarchical alert structure identification and high-throughput screening based on nuclear receptor molecular initiation events taking Androgen Receptor (AR) as an example; figure 2 Androgen receptor (Androgen Receptor, AR), estrogen receptor (Estrogen Receptorα / β, ERα / β), glucocorticoid receptor (Glucocorticoid Receptor, GR), mineralocorticoid receptor (Mineralocorticoid Receptor, MR), Progesterone Receptor (PR), retinoic acid receptor (Retinoic Acid Receptorα / β / γ, RARα / β / γ), thyroid hormone receptor (Thyroid Hormone Receptorα / β, TRα / β) and vitamin D Receptor (Vitamin D Receptor, VDR) prediction result diagram of active / inactive (Active / Inactive) module training set and test set; image 3 Androgen receptor (Androgen Receptor, AR), estrogen receptor (Estrogen Receptorα / β, ERα / β), glucocorticoid receptor (Glucocorticoid Receptor, GR), mineralocorticoid receptor (Mineralocorticoid Receptor, MR) , progesterone rec...

Embodiment 2

[0113] The basic content of this embodiment is the same as that of Embodiment 1, the difference is that: in combination Figure 5-16 As shown (alarm structures of 12 kinds of nuclear receptors), a high-throughput screening model and screening method for endocrine disruptors of the present invention, the target nuclear receptor used in this embodiment is human estrogen receptor Alpha (Estrogen Receptorα ,ERα), the specific steps are as follows:

[0114] Structural data collection: According to the type limitation of the compound as an organic substance in step 1, the compound Chlorhexidine with CAS No. 55-56-1 was selected as the target compound to predict the interference activity. The SMILES numbers searched from ChEMBL database and PubChem database are:

[0115] ClC1=CC=C(NC(=N)NC(=N)NCCCCCNC(=N)NC(=N)NC2=CC=C(Cl)C=C2)C=C1. And the SMILES number was imported into ChemBioDraw Ultra 14.0 software for inspection, and the structure was found to be correct, which can be used to...

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Abstract

The invention discloses an endocrine disrupter high-throughput screening model and screening method, and relates to the field of virtual screening and activity prediction of endocrine disrupters. Themethod comprises the following steps: extracting a first-stage warning structure, a second-stage warning structure and a third-stage warning structure of a compound aiming at a nuclear receptor, forming a nuclear receptor high-throughput screening model by the first-stage warning structure, the second-stage warning structure and the third-stage warning structure; carrying out graded warning structure matching on the target compound through a nuclear receptor high-throughput screening model, and carrying out ligand-ligand matching; Analyzing a receptor binding mode; and semi-quantitatively predicting the binding activity and the interference activity. The method overcomes the defect that the potential nuclear receptor-mediated endocrine disrupter cannot be effectively screened in a high throughput manner in the prior art, can be used for screening the potential nuclear receptor-mediated endocrine disrupter in a high throughput manner, and can be used for judging the receptor competitionactivity and the quasi-antibody activity of the nuclear receptor-mediated endocrine disrupter.

Description

technical field [0001] The invention relates to the field of virtual screening and activity prediction of endocrine disruptors, and more specifically relates to a high-throughput screening model and screening method for endocrine disruptors. Background technique [0002] There are 48 nuclear receptors in the human body, 12 of which are one of the most successful molecular targets in the history of drug discovery. Each nuclear receptor has one or more homologous synthetic ligands used as drugs. Such nuclear receptors are called classical nuclear receptors (Classical Nuclear Receptor). Classical nuclear receptors include androgen receptor (Androgen Receptor, AR), estrogen receptor (Estrogen Receptorα / β, ERα / β), glucocorticoid receptor (Glucocorticoid Receptor, GR), mineralocorticoid receptor (Mineralocorticoid Receptor , MR), progesterone receptor (Progesterone Receptor, PR), retinoic acid receptor (Retinoic Acid Receptorα / β / γ, RARα / β / γ), thyroid hormone receptor (Thyroid Hor...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G06F17/50G16H50/50
CPCG06N5/025C07K14/70567G16C20/64G16C20/70G16C20/50G16C20/40G16C60/00G16C20/30C07K14/70571G06F17/18C02F2101/305
Inventor 史薇谭皓月陈钦畅于红霞
Owner NANJING UNIV
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