DFT Based QSAR Studies of Derivatives of Benzene Sulphonamide Using Quantum Chemical Descriptors

Abstract

Heat of formation (ΔHf), molecular weight (MW), total energy (TE), HOMO energy (εHOMO), LUMO Energy (εLUMO), absolute hardness (η) and electronegativity (χ) have been used as descriptors for QSAR studies of derivatives of benzene sulphonamides. Best QSAR model PA1 has been developed using the descriptors viz. heat of formation, molecular weight, total energy and electronegativity which has regression coefficient above 0.91 and cross-validation coefficient above 0.88. These values indicate that the binding constant log K of the derivatives can be best predicted by the QSAR model PA1.