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A method for high-throughput screening of endocrine disruptors

A high-throughput technology for endocrine disruptors, applied in the field of virtual screening and activity prediction of endocrine disruptors, achieving excellent prediction results

Active Publication Date: 2021-01-19
NANJING UNIV
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  • Summary
  • Abstract
  • Description
  • Claims
  • Application Information

AI Technical Summary

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 method for high-throughput screening of endocrine disruptors, which can screen potential nuclear receptors High-throughput screening of 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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  • A method for high-throughput screening of endocrine disruptors
  • A method for high-throughput screening of endocrine disruptors
  • A method for high-throughput screening of endocrine disruptors

Examples

Experimental program
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Embodiment 1

[0062] 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 (warning structure of 12 nuclear receptors), a high-throughput screening model system 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] C1C1=CC=C(NC(=N)NC(=N)NCCCCCNC(=N)NC(=N)NC2=CC=C(C1)C=C2)C=C1. 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 pred...

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Abstract

A high-throughput screening model and screening method for endocrine disruptors of the present invention relates to the field of virtual screening and activity prediction of endocrine disruptors. The present invention aims at the first-level warning structure, the second-level warning structure and the third-level warning structure of the nuclear receptor extraction compound, and then forms the first-level warning structure, the second-level warning structure and the third-level warning structure to form a nuclear receptor high-throughput screening model; Then, through the high-throughput screening model of nuclear receptors, the hierarchical alert structure matching of target compounds was carried out, and the ligand-receptor binding mode analysis and semi-quantitative prediction of binding activity and interference activity were carried out. The present invention overcomes the deficiency in the prior art that the endocrine disruptors mediated by potential nuclear receptors cannot be effectively screened at high throughput, can perform high-throughput screening on endocrine disruptors mediated by potential nuclear receptors, and can The receptor-competitive and antimimetic activities of nuclear receptor-mediated endocrine disruptors were judged.

Description

technical field [0001] The invention relates to the field of virtual screening and activity prediction of endocrine disruptors, more specifically, a method for high-throughput screening of 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 Hormone Receptorα / β, TRα / β ) and v...

Claims

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Application Information

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Patent Type & Authority Patents(China)
IPC IPC(8): G06F30/20G16H50/50
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