A QSAR study on carbonic anhydrase inhibition: predicting logKi(hCAI) by using (SO2NH2) NMR chemical shift as a molecular descriptor

The paper describes the use of NMR chemical shift of -SO2NH2 (delta(-SO2NH2)) moiety as a molecular descriptor for estimating carbonic anhydrase inhibition of CAI (log Ki (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 delta (-SO2NH2), 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.