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

Abstract:

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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 .

Info:

Periodical:

Advanced Materials Research (Volumes 361-363)

Edited by:

Qunjie Xu, Honghua Ge and Junxi Zhang

Pages:

263-267

DOI:

10.4028/www.scientific.net/AMR.361-363.263

Citation:

M. Liu et al., "Molecular Docking and 3D-QSAR Studies of 4-Phenylpiperidine Derivatives as μ-Opioid Agonists", Advanced Materials Research, Vols. 361-363, pp. 263-267, 2012

Online since:

October 2011

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Price:

$35.00

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