In silico modeling of β-carbonic anhydrase inhibitors from the fungus Malassezia globosa as antidandruff agents

Abstract

A quantitative structure–activity relationship (QSAR) study of sulfonamide inhibitors targeting the β-carbonic anhydrase (CA, EC 4.2.1.1) from the fungus Malassezia globosa is reported. A large set of PRECLAV descriptors has been used to obtain four parametric models. This study presents QSAR data on a pool of 28 compounds. The quality of prediction is high enough (SE = 0.3446, r² = 0.8687, F = 39.6921, Q = 0.7446). A heuristic algorithm selected the best multiple linear regression (MLR) equation which showed the correlation between the observed values and the calculated values of activity. The proposed prediction set included new, not yet synthesized, 23 molecules having various structures. Many compounds in the prediction set seem to possess higher computed activity compared to the presently available M. globosa β-CA inhibitors.

• MG-CA inhibitors
• MOPAC
• PRECLAV
• QSAR
• sulfonamide

Acknowledgements

This article is dedicated to the memory of the late Prof. Padmakar V. Khadikar (1936–2012).

Declaration of interest

The author (S.S.) expresses her thanks to the University Grants Commission, New Delhi, India for providing financial support under UGC Research Award No.F.30-29/2011(SA-II). The authors declare that there is no conflict of the interest.

Supplementary material available online

Supplementary Table 2