Enaminones 10. Molecular modeling aspects of the 5-methylcyclohexenone derivatives

This article expands upon our original submission to the Eddington, N. D.; Cox, D. S.; Khurana, M.; Salama, N. N.; Stables, J. P.; Harrison, S. J.; Negussie, A.; Taylor, R. S.; Tran, U. Q.; Moore, J. A.; Barrow, J. C.; Scott, K. R. Eur. J. Med. Chem.2003, 38, 49 on a series of twenty (20) compounds, all 5-methyl-3-[(substituted)-phenylamino]-cyclohex-2-enone derivatives. This article provides the reasons why the compounds are active/inactive. By use of computational methods, the reasons for activity/inactivity are explained.

To explain the anticonvulsant results obtained with a series of twenty (20) compounds, all 5-methyl-3-[(substituted)-phenylamino]-cyclohex-2-enone derivatives [Eddington, N. D. et al. Eur. J. Med. Chem.2003, 38, 49], the compounds were computationally examined using gaussian 03 system at the DFT-B3LYP level of theory with the 3-21G∗∗ basis set. Also, the DFT with the B3LYP function and the LanL2MB Basis Set was used in the smaller series.Figure optionsDownload as PowerPoint slide