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Abstract

Molecular Shape Analysis Of Some Antiinflammatory Benzimidazole Derivatives

Author(s): S. K Chakravarti, S. C Chaturvedi

To study the effect of variation in three dimensional molecular shape on antiinflammatory activity of benzimidazole derivatives and to obtain predictive models, a series of 2-(Substituted pyridinyl) benzimidazoles was subjected to molecular shape analysis. Various shape descriptors and other physicochemical descriptors were calculated and used to derive quantitative structure-activity relationships. A genetic function approximation algorithm was used to search significant relationships. The equations were validated by cross validation method. Y-component of dipole moment and shape parameters like common overlap steric volume and root mean square deviation from the shape reference compound were found to have significant contribution to antiinflammatory activity. It was also found that in this case genetic function approximation method was able to find more significant relationships than stepwise multiple regression method.