Detection of persistent organic pollutants binding modes with androgen receptor ligand binding domain by docking and molecular dynamics.

ABSTRACT:

Background

Persistent organic pollutants (POPs) are persistent in the environment after release from industrial compounds, combustion productions or pesticides. The exposure of POPs has been related to various reproductive disturbances, such as reduced semen quality, testicular cancer, and imbalanced sex ratio. Among POPs, dichlorodiphenyldichloroethylene (4,4'-DDE) and polychlorinated biphenyls (PCBs) are the most widespread and well-studied compounds. Recent studies have revealed that 4,4'-DDE is an antagonist of androgen receptor (AR). However, the mechanism of the inhibition remains elusive. CB-153 is the most common congener of PCBs, while the action of CB-153 on AR is still under debate.

Results

Molecular docking and molecular dynamics (MD) approaches have been employe

SUBMITTER: Xu XJ 

PROVIDER: S-EPMC3848780 | biostudies-literature | 2013 Sep

REPOSITORIES: biostudies-literature