Modeling Of Half-Live Values By QSAR Using Computational Indices And Physico-Chemical Properties For Β-Lactam Structure Containing Drugs

Abstract

In current study forty-nine compounds of cephalosporin containing β-lactam type core structure containing drugs compounds were selected. The half-life (t_1/2) of these drug actions were searched out from various journal publications and other sources of chem-informatics. 2D & 3D chemical structures of these compounds were primed by by a software chem sketch and outputs were saved as a file in a format of mol file. Some 2D and 3D indices and physico-chemical properties were calculated by Dragon software. It was observed that Half-life (t_1/2) not strongly correlated with any one individual index out of selected indices and physico-chemical properties, so this is not possible to represent half-life of selected class of drug with simple linear regression obtained in single step regression analysis. Hence for developing QSAR equation/ model for prediction of half-life step wise multiple linear regression (MLR) analysis by means of forward selection method was carried through Microsoft excel software. For stepwise regression analysis excel notes for stepwise regression analysis was followed in which in each step independent variable (indices and physico-chemical properties) were filtered out/in on the basis of lowest P-value. it was observed that 3D-Morse, T(N-S), Harary index, orbital electro negativity at O-atom of carbonyl group, donar sites and density can predict half-life in much better way among others. There occurs a strong correlation (pearson's r² = 0.887371) of observed values with predicted values calculated by the regression equation model developed by current study.