کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
2583650 1130697 2011 8 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)
موضوعات مرتبط
علوم زیستی و بیوفناوری علوم محیط زیست بهداشت، سم شناسی و جهش زایی
پیش نمایش صفحه اول مقاله
Docking and 3D-QSAR studies on the Ah receptor binding affinities of polychlorinated biphenyls (PCBs), dibenzo-p-dioxins (PCDDs) and dibenzofurans (PCDFs)
چکیده انگلیسی

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 (QCUM2=0.907) and predictability (QEXT2=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.

Figure optionsDownload as PowerPoint slideHighlights
► H-bonds and hydrophobic interactions were observed between compounds and AhR.
► The developed QSAR model had good robustness and predictability.
► The molecular size and polarizability govern the binding affinities.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Environmental Toxicology and Pharmacology - Volume 32, Issue 3, November 2011, Pages 478–485
نویسندگان
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