☆ 4.2 Article

2D & 3D-QSAR Study on Novel Piperidine and Piperazine Derivatives as Acetylcholinesterase Enzyme Inhibitors

CURRENT COMPUTER-AIDED DRUG DESIGN (2018)

Journal

CURRENT COMPUTER-AIDED DRUG DESIGN

Volume 14, Issue 4, Pages 391-397

Publisher

BENTHAM SCIENCE PUBL LTD

DOI: 10.2174/1573409914666180726092800

Keywords

Acetylcholinesterase; SW-MLR; CoMFA; QSAR; Enzyme; Piperazine

Categories

Chemistry, Medicinal Computer Science, Interdisciplinary Applications

Funding

Research Council of Shahid Beheshti University of Medical Sciences

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Abstract

Introduction: Acetylcholinesterase enzyme (AChE) is the main target in Alzheimer's disease therapy and designing of novel AChE inhibitors is a great deal of attention. Methods: In this study, 2D-QSAR and 3D-QSAR models were generated using stepwise multiple linear regressions (SW-MLR) and comparative molecular field analysis (CoMFA) respectively. Results: It was found that CoMFA model with r(2) of 0.947 for the training set and r(2) of 0.816 for the test set is more favorable than model which is established by SW-MLR method with r(2) = 0.825 and r2pred = 0.778 in 2D-QSAR. Conclusion: In addition, obtaining models were validated by cross validation with cut off values of q(2) > 0.5 and r(2) pred > 0.6.

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