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首页> 外文期刊>Chemosphere >Law and mechanism analysis of biodegradability of polychlorinated naphthalenes based on principal component analysis, QSAR models, molecular docking and molecular dynamics simulation
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Law and mechanism analysis of biodegradability of polychlorinated naphthalenes based on principal component analysis, QSAR models, molecular docking and molecular dynamics simulation

机译：基于主成分分析，QSAR模型，分子对接及分子动力学模拟的基于主成分分析的多氯萘的生物降解性法律和机理分析

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摘要

The quantization parameters, infrared and Raman spectra of 75 polychlorinated naphthalenes (PCNs) and 42 environmentally friendly CN-56 (CN-56: No. 56 PCN molecule; 1, 2, 3, 7, 8-PentaCN) molecules that are easier to degrade were first calculated via the density functional theory (DFT) method, and the structural characteristics of the molecules were analysed to obtain the substituent characteristics. The principal component analysis method was used to systematically analyse and summarize the effects of macroscopic substituent characteristics, microscopic quantitative parameters and spectral information on the biodegradability of PCNs and 42 environmentally friendly CN-56 molecules, and then the quantitative structure-activity relationship (QSAR), molecular docking and molecular dynamics simulation methods were used to further investigate the biodegradation mechanism from the perspective of molecules and protein receptors. The results showed that PCNs and new PCNs extracted 5 and 6 principal components from 21 kinds of original parameter indicators, respectively, which can effectively explain the original variable information. Besides that, electrostatic activity is the primary factor affecting the degradation of PCNs; reducing the para-substitution logarithm or increasing the total number of substituents and introducing electrostatic groups in the ortho or meta position of PCN molecules can design new PCN derivatives with higher degradability; enhancing the irradiation of Raman light or reducing the irradiation of infrared light properly can increase the biodegradation rate of PCN molecules. (C) 2019 Elsevier Ltd. All rights reserved.
机译：75多氯萘（PCNS）和42种环境友好的CN-56（CN-56：No.56 PCN分子; 1,2,3,7,8-五丙烯）分子的量化参数，红外和拉曼光谱（CN-56：1,2,3,7,8-五章）分子。首先通过密度函数理论（DFT）方法来计算降解，分析分子的结构特征以获得取代基特征。主要成分分析方法用于系统地分析和总结宏观取代基特征，微观定量参数和光谱信息对PCN和42个环保CN-56分子的生物降解性的影响，然后是定量结构 - 活性关系（QSAR） ，分子对接和分子动力学模拟方法用于进一步研究来自分子和蛋白质受体的角度的生物降解机制。结果表明，PCN和新的PCN分别从21种原始参数指示器中提取了5和6个主成分，这可以有效地解释原始变量信息。此外，静电活性是影响PCN的降解的主要因素;减少对数替代对数或增加PCN分子的邻或元位中的取代基总数并引入静电组可以设计具有较高降解性的新型PCN衍生物;增强拉曼光照射或者正确地辐射红外光照射可以增加PCN分子的生物降解速率。 （c）2019 Elsevier Ltd.保留所有权利。

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