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.
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.
Agrawal
Vijay K
VK
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India. vijay-agarwal@lycos.com
Banerji
Meghna
M
Gupta
Madhu
M
Singh
Jyoti
J
Khadikar
Padmakar V
PV
Supuran
Claudiu T
CT
D000409:Alanine / Q000737:chemistry*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology*; D002256:Carbonic Anhydrases / Q000378:metabolism*; D006801:Humans; D007429:Intraocular Pressure / Q000187:drug effects*; D015394:Molecular Structure; D021281:Quantitative Structure-Activity Relationship; D012995:Solubility; D013449:Sulfonamides / Q000737:chemistry*; D014867:Water / Q000737:chemistry*
D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides; D014867:Water; D002256:Carbonic Anhydrases; D000409:Alanine