Current Computer-Aided Drug Design

Subhash C. Basak
Departments of Chemistry, Biochemistry & Molecular Biology University of Minnesota Duluth
Duluth, MN 55811
USA

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CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors

Author(s): Yu-Ren Jiang, Yan-Yan Yang, Yu-Ling Chen, Zhong-Jie Liang.

Abstract:

A quantitative structure-activity relationship (QSAR) study has been carried out on acetylcholinesterase (AChE) inhibitors with comparative field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA) and hologram quantitative structure-activity relationship (HQSAR). In order to investigate the effect of alignment on modeling and find out the best alignment strategy, three different alignment rules were applied to generate CoMFA and CoMSIA models. Statistical results of the highly significant models (CoMFA q2 = 0.748, r2 =0.996, predicted r2 =0.789; CoMSIA q2 =0.755, r2 =0.973, predicted r,2 = 0.706; HQSAR q,2 = 0.884, r2 = 0.973, predicted r2 = 0.734) reveal considerable predictive ability. Analysis of the contour maps of CoMFA and CoMSIA models and the atomic contribution maps of HQSAR model may contribute to develop novel and potential AChE inhibitors.

Keywords: AChE inhibitors, atom-fit alignment, CoMFA, CoMSIA, database alignment, HQSAR, multi-fit alignment, QSAR.

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Article Details

VOLUME: 9
ISSUE: 3
Year: 2013
Page: [385 - 395]
Pages: 11
DOI: 10.2174/15734099113099990015
Price: $58