Molecular docking and 3D-QSAR studies of 4-phenylpiperidine derivatives as μ-opioid agonists

A predictive 3D-QSAR model which correlates the biological activities with the chemical structures of a series of 4-phenylpiperidine derivatives as mu opioid agonists was developed by means of comparative molecular field analysis (CoMFA). The stabilities of the 3D-QSAR models were verified by the leave-one-out cross-validation method. Moreover, the predictive capabilities of the models were validated by an external test set. Best predictions were obtained with CoMFA standard model(q(2)=0.504, N=6, r(2)=0.968) which revealed how steric and electrostatic interactions contribute to agonists bioactivities, and provided us with important information to understand the interaction of agonists and mu opioid receptor