Structure-Based Optimization of Benzothiazole Derivatives as Potent Anticancer Agents: A QSAR/QSPR Approach

Abstract

The development of novel therapeutic agents for the treatment of cancer is of vital importance since the currently available chemotherapeutic agents only provide palliative cure. QSAR of a series of benzothiazole derivative showing a potent and selective cytotoxicity against tumorigenic cell line has been studied by regression analysis which is done firstly with topological indices, later inhibitory activity is correlated with physico-chemical properties. Further investigation has attempted for still better model by combining topological as well as physicochemical parameter together.QSAR studies of the Benzothiazole is attempted using the Wiener Index (w), Polarizability (POl), Molecular weight (MW) and Molecular volume (MV) and parachore (Pc), The regression analysis of the data employing the multiple regression analysis has indicated that Balban index is most suitable index for this purpose