Journal
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY
Volume 31, Issue 3, Pages 417-424Publisher
TAYLOR & FRANCIS LTD
DOI: 10.3109/14756366.2015.1031127
Keywords
MG-CA inhibitors; MOPAC; PRECLAV; QSAR; sulfonamide
Funding
- University Grants Commission, New Delhi, India [F.30-29/2011(SA-II)]
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A quantitative structure-activity relationship (QSAR) study of sulfonamide inhibitors targeting the -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, r(2)=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 -CA inhibitors.
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