Analysis of Ah receptor binding affinities of polybrominated diphenyl ethers via in silico molecular docking and 3D-QSAR
作者： X. Li , X. Wang , W. Shi , H. Liu , H. Yu
DOI: 10.1080/1062936X.2012.729225
关键词:
摘要: Polybrominated diphenyl ethers (PBDEs) have become ubiquitous contaminations due to their use as flame retardants. The structural similarity of PBDE some dioxin-like compounds suggested that they may share similar toxicological effects: might activate the aryl hydrocarbon receptor (AhR) signal transduction pathway and thus adverse effects on wildlife humans. In this study, in silico computational workflow combining molecular docking three-dimensional quantitative structure–activity relationship (3D-QSAR) was performed investigate binding interactions between PBDEs AhR features affecting affinity PBDE. showed hydrogen-bond hydrophobic were major driving forces for ligands AhR, several key amino acid residues also identified. CoMSIA model developed from conformations obtained exhibited satisfactory results q 2 0.60...
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