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Receptor Surface Analysis Of Some Antiinflammatory Benzimidazole Derivatives

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

The information generated from three dimensional hypothetical receptor surface models built around template molecules has been used to produce highly predictive quantitative structure-activity relationship (QSAR) models for two series of benzimidazole derivatives with antiinflammatory activity. Molecule/receptor model interaction energies on thousands of points on the receptor surface served as input for the calculation of a QSAR relationship. Both electrostatic and van der Waals interaction energies have been used. A genetic algorithm has been used to search significant models. The QSAR models are significant comparable to those produced from using conventional physicochemical descriptors. The receptor surface models generated using high resolution computer graphics are visually intuitive and can be used for activity prediction of new candidate structures.


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