3D CoMFA, CoMSIA, topomer CoMFA and HQSAR studies on aromatic acid esters for carbonic anhydrase inhibitory activity
Article first published online: 18 DEC 2013
Copyright © 2013 John Wiley & Sons, Ltd.
Journal of Chemometrics
Volume 28, Issue 1, pages 60–70, January 2014
How to Cite
Nilewar, S. S. and Kathiravan, M. K. (2014), 3D CoMFA, CoMSIA, topomer CoMFA and HQSAR studies on aromatic acid esters for carbonic anhydrase inhibitory activity. J. Chemometrics, 28: 60–70. doi: 10.1002/cem.2574
- Issue published online: 20 JAN 2014
- Article first published online: 18 DEC 2013
- Manuscript Accepted: 10 NOV 2013
- Manuscript Revised: 23 OCT 2013
- Manuscript Received: 10 SEP 2013
- 3D CoMFA;
- topomer CoMFA;
- hologram QSAR (HQSAR)
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 (r2) and cross-validated correlation coefficient (q2) 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 & Sons, Ltd.