3D CoMFA, CoMSIA, topomer CoMFA and HQSAR studies on aromatic acid esters for carbonic anhydrase inhibitory activity. (18th December 2013)

• Record Type: Journal Article
• Authors: Nilewar, Shrikant S.; Kathiravan, Muthu K.
• Is Part Of: Journal of chemometrics. Volume 28:Number 1(2014:Jan.)
• Page Start: 60
• Page End: 70
• Publication Date: 2013-12-18
• Subjects: Chemistry -- Mathematics -- Periodicals; Chemistry -- Statistical methods -- Periodicals; 542.85
• DOI: 10.1002/cem.2574
• Languages: English
• ISSNs: 0886-9383

Abstract

<abstract abstract-type="main"> <title> <x xml:space="preserve">Abstract</x> </title> <p>Molecular modelling studies [comparative molecular field analysis (CoMFA), comparative molecular similarity indices analysis (CoMSIA), topomer CoMFA and hologram quantitative structure–activity relationship (HQSAR)] have been performed on the series of 28 molecules belonging to the series of aromatic acid ester derivatives for their carbonic anhydrase inhibitory activity. The model exhibited good correlation coefficient (<italic>r</italic>²) and cross‐validated correlation coefficient (<italic>q</italic>²) for CoMFA, CoMSIA and HQSAR methods. On the basis of the findings from all these studies, a structure–activity relationship was established. Copyright © 2013 John Wiley &amp; Sons, Ltd.</p> </abstract>