López-Vallejo Fabian, Medina-Franco José Luis, Hernández-Campos Alicia, Rodríguez-Morales Sergio, Yépez Lilián, Cedillo Roberto, Castillo Rafael
Departamento de Farmacia, Facultad de Química, UNAM, CU, D.F. 04510, Mexico.
Bioorg Med Chem. 2007 Jan 15;15(2):1117-26. doi: 10.1016/j.bmc.2006.10.019. Epub 2006 Oct 18.
Comparative molecular field analysis (CoMFA) was performed on a set of 1H-benzimidazole derivatives. Molecular modeling and 3D-QSAR were employed to determine the tautomeric form that would probably fit a target receptor in Entamoeba histolytica. CoMFA results suggest that the antiamoebic activity is favored with steric bulk at position 5 of the benzimidazole ring and low electron density on the group at position 2. To the best of our knowledge this is the first 3D-QSAR study performed for benzimidazoles as antiamoebic agents. The CoMFA models derived will be very valuable to design new and more potent compounds against E. histolytica.
