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Indexed by:期刊论文

Date of Publication:2011-11-01

Journal:ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

Included Journals:Scopus、SCIE

Volume:32

Issue:3

Page Number:478-485

ISSN No.:1382-6689

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

Abstract: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.