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论文类型：期刊论文

发表时间：2011-11-01

发表刊物：ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

收录刊物：Scopus、SCIE

卷号：32

期号：3

页面范围：478-485

ISSN号：1382-6689

关键字：QSAR; Docking; Partial least squares; Polychlorinated biphenyls (PCBs); Dibenzo-p-dioxins (PCDDs); Dibenzofurans (PCDFs)

摘要：Polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs) binding with the aryl hydrocarbon receptor (AhR) have been correlated with many toxic responses. Hence, it is very necessary to study the interactions between these ligands and AhR for further understanding of the mechanism of toxicity. In this study, an integrated molecular docking and 3D-QSAR approach was employed to investigate the binding interactions between PCBs, PCDDs, PCDFs and AhR. From molecular docking, hydrogen-bonding and hydrophobic interactions were observed to be characteristic interactions between compounds and AhR. Based on the mechanism of interactions, an optimum 3D-QSAR model with good robustness (Q(CUM)(2) = 0.907) and predictability (Q(EXT)(2) = 0.863) was developed by partial least squares. Additionally, the developed QSAR model indicated that the molecular size, shape profiles, polarizability and electropological states of compounds were related to the binding affinities to AhR. (C) 2011 Elsevier B.V. All rights reserved.