QSAR Study on the Non-Monotonic Dose-Response Curve of PCBs in Chicken Embryo Hepatocyte Bioassay
Endocrine disrupting chemicals（EDCs）in the natural environment exhibit aunique non-monotonic dose-response curve and it is impossible to select one simpleindex to characterize the biological activity of these compounds.Quantitativestructure-activity relationship（QSAR）study on non-monotonic dose-response curvehas become a real challenge presently.In order to explore the possible mechanism forthe non-monotonic dose-response curve of polychlorinated biphenyls congeners（PCBs）in chicken embryo hepatocyte bioassay,AM1 method of ChemOffice wasadopted to calculate necessary structure descriptors for PCBs,while the interactionsbetween PCBs and simulated AhR ligand binding domain（LBD）were analyzed byusing FlexX in SYBYL7.0.Different binding modes for PCBs have been distinguishednot only from aligned conformation but also from free binding energy.
多氯联苯 非单调剂量 内分泌干扰物 生物活性
Yunsong Mu Aiqian Zhang Changan Gao PENG SuFen WANG LianSheng
State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, Nanjing Univers State Key Laboratory of Pollution Control and Resource Reuse, School of Environment, NanjingUniversi
国内会议
大连
英文
662-663
2008-11-05（万方平台首次上网日期，不代表论文的发表时间）