Method for rapidly evaluating neurotoxicity of bisphenol compound

A technology for neurotoxicity and compounds, which is applied in the field of rapid assessment of neurotoxicity of bisphenol compounds, can solve time-consuming, tedious, and labor-intensive problems, and achieve the effect of avoiding false positives and saving manpower

Pending Publication Date: 2022-08-05
SOUTH CHINA NORMAL UNIVERSITY
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

[0006] In order to overcome the time-consuming, labor-intensive and cumbersome shortcomings and shortcomings of existing in vivo or in vitro toxicity assessment techniques, the purpose of the present invention is to provide a method for rapidly assessing the neurotoxicity of bisphenol compounds

Method used

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  • Method for rapidly evaluating neurotoxicity of bisphenol compound
  • Method for rapidly evaluating neurotoxicity of bisphenol compound
  • Method for rapidly evaluating neurotoxicity of bisphenol compound

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Experimental program
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Embodiment

[0055] A method for assessing neurotoxicity of bisphenol compounds, comprising the steps of:

[0056] (1) Build a GPER model: retrieve the protein sequence information of human GPER from the UniProtKB database (number: Q99527), build a GPER protein model with the RoseTTAFold server (Baek, M.; Science 2021), and use UCLA-DOE LAB-SAVES The ERRAT and PROCHECK methods on the v6.0 server (https: / / saves.mbi.ucla.edu / ) verify the quality of the 3D models.

[0057] The result is as figure 1 shown, 93.8% of amino acid residues are in favorable positions, figure 2 The ERRAT value of the model shows an overall figure of merit of 97.275 (out of 100 in total), these indicate that the constructed GPER model is a high-quality model.

[0058] (2) Construction of phospholipid bilayer: Since GPER is located on the cell membrane, in order to simulate the real cell environment, the Poger membrane force field (Poger, D; J Comput Chem 2010) and the genmixmem program (Lu, T., genmixmemprogram, ht...

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Abstract

The invention discloses a method for rapidly evaluating neurotoxicity of bisphenol compounds, which comprises the following steps: selecting a G protein coupled estrogen receptor which possibly mediates novel bisphenol to play a stronger estrogen effect as a target spot, constructing a GPER-phospholipid membrane model, and carrying out molecular docking and molecular dynamics simulation to obtain the neurotoxicity of the bisphenol compounds. Comparing the structure-effect relationship of BPs and G1 in a GPER binding bag from molecular and atomic levels, including: analyzing RMSD, RMSF, the strength of interaction energy of binding of BPs and GPER and the occupancy rate of formed hydrogen bonds in the simulation process; and comparing high-frequency conformations of the combination of the BPs and G1 with the GPER and the characteristics of the dynamic change of the main chain atoms of the GPER to comprehensively analyze the potential of the BPs as the GPER agonist to cause the neurotoxic effect. In-vitro cell experiments prove that the GPER indeed mediates the neurotoxic reaction of the BPs compound, which indicates that the method provided by the invention is feasible.

Description

technical field [0001] The invention belongs to the field of chemical environmental toxicology and risk assessment, and relates to a method for rapidly assessing the neurotoxicity of bisphenol compounds. Background technique [0002] Bisphenol A (BPA) is an additive in the production of plastics and resins. It has endocrine disrupting effects and is often used in the production of plastic products, linings for packaging materials, thermal paper, and dental sealants. Due to leakage during production and use, a large amount of BPA is released into the environment every year or contaminates food through the slow release of packaging and containers. The presence of BPA can be detected in different environmental media, such as water, soil and atmosphere. Meanwhile, biomonitoring studies have also shown that BPA can be detected in a variety of human tissues and fluids, such as liver, brain, urine and serum. Dietary intake, respiration and skin absorption are considered to be the...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16B15/20G16B30/10G16B40/00G06F30/25
CPCG16B15/20G16B30/10G16B40/00G06F30/25
Inventor 范瑞芳王磊
Owner SOUTH CHINA NORMAL UNIVERSITY
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