3D-Quantitative Structure Metabolism Relationship (QSMR) Studies of CYP3A4 Substrates

3D-Quantitative structure metabolism relationship studies were conducted on the substrates of CYP3A4 based on CoMFA. The CoMFA model was found to be successful in the prediction of catalytic activity of CYP3A4 substrates, with a cross-validated correlation co-efficient (q2) of 0.593 and a non-cross validated correlation co-efficient (r2) of 0.994. The CoMFA model was also validated with the training and test set of CYP3A4 substrates. The model helped to understand the structural features that are involved in CYP3A4 mediated drug metabolism. Therefore, the model can be subjected to the initial stage of the drug discovery processes for developing the therapeutic analogs with the improved CYP3A4 mediated metabolic profiles.