CoMFA, CoMSIA and HQSAR Studies of Acetylcholinesterase Inhibitors
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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