CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors

Title:CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors

Volume: 9 Issue: 3

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

Affiliation:

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

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.

Cite this article as:

Jiang Yu-Ren, Yang Yan-Yan, Chen Yu-Ling and Liang Zhong-Jie, CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors, Current Computer-Aided Drug Design 2013; 9 (3) . https://dx.doi.org/10.2174/15734099113099990015