QSAR study on topically acting sulfonamides incorporating GABA moieties: a molecular connectivity approach.
A quantitative Structure-activity relationship study (QSAR) on a set of carbonic anhydrase (CA, EC 4.2.1.1) inhibitors is reported using first-order valence connectivity index ((1)chi(v)). The inhibitory activity against three isozymes CAI, CAII (cystolic forms), and CAIV (membrane bound form), some of which are involved in important physiological processes, were considered for this purpose. All the three activities were excellently modeled by (1)chi(v) in multi-parametric regression containing indicator parameters. The results are critically discussed on the basis of various regression parameters.
Agrawal
Vijay K
VK
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa 486 003, India. vijay-agrawal@lycos.com
Singh
Jyoti
J
Khadikar
Padmakar V
PV
Supuran
Claudiu T
CT
D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry / Q000494:pharmacology; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry* / Q000494:pharmacology*; D005680:gamma-Aminobutyric Acid / Q000737:chemistry*
D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides; D005680:gamma-Aminobutyric Acid