CoMSIA Study of Estrogen Compounds Binding to Estrogen Receptor β Based on Docking
Aiqian Zhang · Journal of Guilin University of Technology · 2010
As environmental endocrine disrupting chemicals(EDCs),estrogen chemicals may affect the functions of natural hormones in human and wildlife.The interaction mechanism between estrogen receptor and potential ligands receives more and more concern in recent years.In present study,using docking method to align 74 endocrine chemicals,a 3D-QSAR model with good fitting,robustness and high prediction(q2=0.533,r2=0.870,r2pre=0.787) is developed by comparative molecular similarity indices analysis(CoMSIA) method.The CoMSIA and docking results reveal the relationship between molecular structural features and estrogenic activity and provide an insight into the understanding of molecular mechanism of estrogenic activity for estrogen chemicals.