QSAR Based Design, Synthesis & Evaluation of Anticancer & Analgesic Activity of Novel Benzimidazole Derivatives.

Abstract

A set of benzotriazine derivatives were tested for their GABAA/BzR complex binding affinity and minimum inhibitory concentrations were determined for all the compounds. Quantitative structure activity relationship (QSAR) analysis was applied to 28 of the above mentioned derivatives using a combination of various physicochemical, steric, electronic, and structural molecular descriptors. Different QSAR models revealed that CDE, PC & DDE parameters have significant impact on receptor binding affinity so as anticonvulsant activity of the benzotriazine derivatives. The low residual activity and adjacent r2 values (r2adj) observed indicated the predictive ability of the developed QSAR models. A series of new 3-acylpyrazolo [5, 1-c] [1, 2, 4] benzotriazine 5-oxide were synthesized on the basis of QSAR findings, screened for their anticonvulsant activity in MES and PTZ models and were compared with standard drugs phenytoin sodium and sodium valproate.