Abstrato

Softness parameters basedQSARstudy of fluoroquinolone derivatives

P.P.Singh, Sanjeev Saxena, Shikha Saxena

We have done QSAR analysis of C-7 derivatives of 1-Cyclopropyl-6, 8- difluoroquinolone using highest effective softness values Em ‡and En ‡ of hetero-atoms, quantummechanical descriptors energy ofHOMO(HOMO), energy of LUMO(LUMO), absolute hardness (), global softness (S), chemical potential (), electronegativity () and energy descriptors heat of formation (Hf 0), total energy (TE), electronic energy (EE), core-core repulsion (CCR) in all the possible combinations of these descriptors. QSAR model developed using chemical potential, heat of formation and total energy give very good predictive power as the regression coefficient is about 0.8. If descriptor chemical potential is replaced by electronegativity, QSARmodel remains the same.We have found that five QSARmodels give good predictive powers in which two give same result.