Abstrato

QSAR study of sulfonamides as inhibitors of carbonic anhydrase

P.P.Singh, R.B.Singh, S.Kiran, Anand Tiwari, V.Goverdhan Rao

Quantumchemical reactivity descriptors based QSAR study of 48 sulfonamide derivatives as inhibitors of carbonic anhydrase has been studied in three different sets. The bestQSARmodel has correlation coefficient above 0.84 in one set the other two sets have the corresponding values above 0.79 and 0.81. The most important descriptor is heat of formation followed by molecular weight and total energy. The combination of descriptors providing the bestmodel are heat of formation, molecular weight,total energy and LUMOenergy.TheCAenzyme-sulfonamide reaction appears to be favoured by energy change.