3D QSAR studies of hydroxylated polychlorinated biphenyls as potential xenoestrogens.

ABSTRACT: Mono-hydroxylated polychlorinated biphenyls (OH-PCBs) are found in human biological samples and lack of data on their potential estrogenic activity has been a source of concern. We have extended our previous in silico 2D QSAR study through the application of advance techniques such as docking and 3D QSAR to gain insights into their estrogen receptor (ERα) binding. The results support our earlier findings that the hydroxyl group is the most important feature on the compounds; its position, orientation and surroundings in the structure are influential for the binding of OH-PCBs to ERα. This study has also revealed the following additional interactions that influence estrogenicity of these chemicals (a) the aromatic interactions of the biphenyl moieties with the receptor, (b) hydrogen bonding

SUBMITTER: Ruiz P 

PROVIDER: S-EPMC8211363 | biostudies-literature | 2016 Feb

REPOSITORIES: biostudies-literature