A QSAR study on carbonic anhydrase inhibition: Predicting logKi(hCAI) by using (SO 2NH 2) NMR chemical shift as a molecular descriptor

Abstract

The paper describes the use of NMR chemical shift of -SO 2NH 2 (δ (-SO 2NH 2)) moiety as a molecular descriptor for estimating carbonic anhydrase inhibition of CAI (log K i (hCAI)) for a set of sulfonamide incorporating picolinoyl moieties. The results have shown that logK i(hCAI) can be decently estimated in multi-parametric regression analysis consisting of δ (-SO 2NH 2), and the indicator parameters I 1 and I 2 as the correlating parameters. The former indicator parameter is related to five-member hetrocyclic sulfonamides while the latter indicator parameter is related to the sulfonamides in which the benzene ring is grafted with such a ring system. A variety of statistics including Ridge statistics; VIF and eigen values are used supporting our results. ©ARKAT.