QSAR studies on benzene sulfonamide carbonic anhydrase inhibitors: need of hydrophobic parameter for topological modeling of binding constants of sulfonamides to human CA-II.
The binding constants (logK) of benzene sulfonamides to human CA-II have been modeled using a large series of distance-based topological indices. The need or otherwise of the hydrophobic parameter (logP) for such topological modeling of logK has been examined critically. In both the cases excellent results have been obtained. In multiparametric models involving indicator parameters we observed that introduction of hydrophobic parameter (logP) yields much improved statistics. The results are discussed on the basis of statistical parameters and also by using cross-validation method.
Khadikar
Padmakar V
PV
Research Division, Laxmi Fumigation and Pest Control Pvt. Ltd, 3, Khatipura, Indore 452 007, India. pvkhadikar@rediffmail.com
Sharma
Vimukta
V
Karmarkar
Sneha
S
Supuran
Claudiu T
CT
D001555:Benzene Derivatives / Q000737:chemistry / Q000494:pharmacology; D024402:Carbonic Anhydrase II / Q000037:antagonists & inhibitors*; D002257:Carbonic Anhydrase Inhibitors / Q000737:chemistry* / Q000494:pharmacology; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D008958:Models, Molecular; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D013449:Sulfonamides / Q000737:chemistry / Q000494:pharmacology
D001555:Benzene Derivatives; D002257:Carbonic Anhydrase Inhibitors; D013449:Sulfonamides; D024402:Carbonic Anhydrase II