Abstract

Atomic softness based QSAR study of triazines inhibiting dihydrofolate reductase

Author(s): Divya Singh, Mithilesh Tewari

Thiry derivatives of triazine in which the substituent SO2F is at position –3 of the phenyl ring. Values of the descriptors 1/ ‡ n E , 1/ ‡ m E , fukui function, density distribution function, average atomic softness, atom electron density, local softness and local hardness of these compounds have been calculated on each hetero atomof the compound. The values of descriptors of the atom having highest value of ‡ m E have been taken into account. Values of observed activities are given in the terms of log 1/C. One hundred sixty two QSAR models have been developed using four descriptors in maximum among eight descriptors. Out of these QSAR models, only five QSARmodels have been found to provide good predictive power. The best QSARmodel has the value 0.902456 for regression coefficient. ThisQSAR model contains inverse of ‡ n E as first descriptor, inverse of ‡ m E as second descriptor, Fukui Function as third descriptor and Density Distribution Function as fourth descriptor.