A dataset of 78 compounds containing pyrolidine based tartrate diamide having selective tumor necrosis factor-a converting enzyme (TACE) inhibitory activity were selected for comparative molecular similarity indices (CoMSIA). CoMFA model was obtained with acceptable statastical values by using database alignment. Same alignment rule was utilized to develop CoMSIA models. Various model were developed by using combination of different parameters as steric, electrostatic, hydrophobic, H-bond acceptor, H-bond donor. In this presentation the best output of the CoMSIA model would be discussed along with the contour maps. The optimal CoMSIA model (HAD) was obtained with cross-validated r2=0.531 with 5 components, non-cross-validated r2=0.930, standard error of estimates=0.235 and F-value=138.826 with predictive r2 =0.619. The statistical parameters from this model indicate that the data is being well fitted and also have high predictive ability. Moreover, the resulting 3D-CoMSIA contour maps provide useful guidance for designing of highly active TACE inhibitors.

CoMSIA studies on a novel series having tartarate diamides as TACE inhibitors

245th National Meeting (2013)

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