4.6 Article

QSAR studies for the inhibition of the transmembrane carbonic anhydrase isozyme XIV with sulfonamides using PRECLAV software

Journal

Publisher

TAYLOR & FRANCIS LTD
DOI: 10.1080/14756360802187489

Keywords

QSAR; Carbonic anhydrase XIV; sulfonamides; PRECLAV; HyperChem; NCSS; inhibition

Funding

  1. Department of Science & Technology, Government of India, New Delhi
  2. EU

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QSAR studies for the inhibition of isozyme XIV of human carbonic anhydrase (CA, EC 4.2.1.1) by a series of sulfonamides including clinically used derivatives (acetazolamide, methazolamide, ethoxzolamide, dichlorophenamide, dorzolamide, brinzolamide, benzolamide, and zonisamide) are presented. Statistical calculations done using the PRECLAV program, for the correlation between the observed inhibition values and the calculated ones were good (s=0.2416, r2=0.9259, F=75.0196, [image omitted]). The obtained results by using PRECLAV descriptors have been compared with those where the descriptors have been calculated with HYPERCHEM. The obtained QSAR equations pointed out the fact that the CA inhibitory activity decreased for unsubstituted (at the organic scaffold) aromatic/heteroaromatic sulfonamides, but was favored by the presence of alkyl groups substituting the scaffold, which led to a higher internal topological diversity, as well as by the presence of condensed aromatic rings in the structure of these enzyme inhibitors.

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