Molecular Docking and 3D-QSAR Studies of 4-Phenylpiperidine Derivatives as μ-Opioid Agonists

Abstract:

A predictive 3D-QSAR model which correlates the biological activities with the chemical structures of a series of 4-phenylpiperidine derivatives as μ 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(q2=0.504, N=6, r2=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 μ opioid receptor .

• Periodical: Advanced Materials Research (Volumes 361-363)
• Pages: 263-267
• DOI: https://doi.org/10.4028/www.scientific.net/AMR.361-363.263
• Online since: October 2011
• Authors: Ming Liu, Wen Xiang Hu, Xiao Li Liu
• Keywords: 4-Phenylpiperidine Derivatives, CoMFA, Molecular Docking, PLS, QSAR

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