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Construction method for distinguishing model of activity effect of PBDEs derivatives on enoyl-ACP reductase

A construction method and reductase technology, applied in the field of organic pollutant identification

Active Publication Date: 2021-01-15
NANJING UNIV
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  • Abstract
  • Description
  • Claims
  • Application Information

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Problems solved by technology

However, as the detection of PBDEs is continuously reported in environmental samples, the environmental problems caused by these compounds have attracted more and more attention from everyone, especially environmental science.

Method used

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  • Construction method for distinguishing model of activity effect of PBDEs derivatives on enoyl-ACP reductase
  • Construction method for distinguishing model of activity effect of PBDEs derivatives on enoyl-ACP reductase
  • Construction method for distinguishing model of activity effect of PBDEs derivatives on enoyl-ACP reductase

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Embodiment Construction

[0020]In order to make the above objectives, features, and advantages of the present invention more obvious and understandable, the specific embodiments of the present invention will be described in detail below in conjunction with specific embodiments.

[0021]Prediction method of PBDE derivative on enoyl-ACP reductase inhibitory activity:

[0022](1) Receptor and ligand modeling: The protein molecular structure of enoyl-ACP reductase (PDB ID: 1C14, FaBI) comes from the RCSB protein database (http: / / www.rcsb.org / pdb); in progress Before docking, delete the B chain of enoyl-ACP reductase and the NAD+ (nicotinamide adenine dinucleotide) bound in the B chain, delete all water molecules in the receptor, and use the NAD+ bound A chain as the next molecule Docking the used receptor, and adding NAD+ and TCS (Triclosan, Triclosan) to the hydrogen atom; all small ligand molecules (ie PBDEs derivatives and positive control TCS) use sybyl7.3 (Tripos Inc., St. The Sketch Molecule module in Louis, MO...

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Abstract

The invention discloses a construction method for distinguishing a model of the activity effect of PBDEs derivatives on enoyl-ACP reductase. The construction method comprises the steps of receptor andligand modeling, molecular docking and molecular dynamics simulation. The calculation result of the model is consistent with the result of an in-vitro binding activity determination experiment, and the result shows that the construction method of the model can accurately calculate the activity effect of the PBDEs derivatives on the enoyl-ACP reductase.

Description

Technical field[0001]The invention belongs to the technical field of organic pollutant identification, and specifically relates to a method for constructing a model for distinguishing the effect of PBDEs derivatives on the activity of enoyl-ACP reductase.Background technique[0002]The synthesis of fatty acids is catalyzed by fatty acid synthase which is necessary for organisms. Fatty acid synthase is a complex enzyme system that can catalyze the de novo synthesis of fatty acids by acetyl-CoA and propionyl-CoA in nature. The elongation of fatty acids in the fatty acid synthase system is catalyzed by four enzymes, of which enoyl-ACP reductase is located The last step of fatty acid extension is the enzyme necessary to catalyze the reduction of enoyl-ACP to acyl-ACP (ACP, acyl carrier protein).[0003]Poly Brominated Diphenyl Ethers (PBDEs, Poly Brominated Diphenyl Ethers), as a large class of flame retardant substances of brominated flame retardants, have been more and more widely used in...

Claims

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Application Information

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Patent Type & Authority Applications(China)
IPC IPC(8): G16C10/00G16C20/10G16B15/00G16B20/30
CPCG16C10/00G16C20/10G16B15/00G16B20/30C12N9/001G16B15/30G16C20/30C12Y301/01
Inventor 刘红玲陈爽石来昊
Owner NANJING UNIV
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