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Abstract #13316 Published in IGR 8-1
QSAR study on carbonic anhydrase inhibitors: water-soluble sulfonamides incorporating beta-alanyl moieties, possessing long lasting-intra ocular pressure lowering properties - a molecular connectivity approach
Agrawal VK; Banerji M; Gupta M; Singh J; Khadikar PV; Supuran CTEuropean Journal of Medicinal Chemistry 2005; 40: 1002-1012
A QSAR study on a series of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors, and more precisely on water-soluble sulfonamides incorporating beta-alanyl moieties, possessing long lasting intra-ocular pressure lowering properties, was carried out using a series of distance-based topological indices. The regression analysis has shown that out of the pool of topological indices used, the 1chi (first-order Randic connectivity index) is the best one for modeling CA inhibitory properties against all three investigated isozymes, the cytosolic CA I, CA II and the membrane-bound CA IV, and that excellent results are obtained in multiparametric regressions. The results are critically discussed on the basis of statistical parameters.
Dr. V.K. Agrawal, QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India. vijay-agarwal@lycos.com
Classification:
11.5 Carbonic anhydrase inhibitors (Part of: 11 Medical treatment)