QSAR study of inhibitors of enzyme dihydropteroate synthetase

Divya Singh, R.K.Pandey

Abstract

QSAR study of 23 compounds of the series of Nl-phenylsulfonamides and Nl-3-pyridylsulfonamides whose inhibitory antibacterial activity are reported in terms of I50 M has been made. MLR analysis has been done with the help of descriptors, heat of formation, molecular weight, total energy, HOMO energy, LUMO energy, absolute hardness and electronegativity. Twenty eight QSARmodels have been found to have high degree of predictive power with regression coefficient above 0.8 and six models above 0.856. The combination of descriptors providing bestmodels are heat of formation, molecular weight alongwith any of the two descriptors viz. HOMO energy, LUMO energy, absolute hardness and electronegativity.