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Abstract

3D-QSAR CoMFA CoMSIA Studies On Indomethacin Derivatives As Selective Cyclooxygenase-2 Inhibitors

Author(s): M Arockia Babu, M Elizabeth Sobhia, Meenakshi Sharma, Smriti Khanna, P. V Bharatam, S. G Kaskhedikar

A set of sixty-four compounds of indomethacin derivatives was subjected to three-dimensional quantitative structure activity relationship analysis using comparative molecular field analysis and comparative molecular similarity indices methods. The comparative molecular field analysis model gave cross-validated and conventional r2 values of 0.742 and 0.992, respectively, for the forty-five compounds of training set with optimum number of components as 6.The comparative molecular similarity indices model has cross-validated and conventional r2 values of 0. 594 and 0.935, respectively, for the forty-five compounds of training set with optimum number of components as 4. Nineteen compounds were used to validate the comparative molecular field analysis and comparative molecular similarity indices models, which were not included in the model generation. The comparative molecular field analysis and the comparative molecular similarity indices results have been compared. The comparative molecular field analysis model was found to be highly predictive and it can be used to design potent cyclooxygenase-2 inhibitors prior to their synthesis.