Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of some benzimidazole derivatives with trichomonicidal activity
Por:
Pérez-Villanueva J., Medina-Franco J.L., Caulfield T.R., Hernández-Campos A., Hernández-Luis F., Yépez-Mulia L., Castillo R.
Publicada:
1 ago 2011
Resumen:
Trichomonosis is a common sexually transmitted infectious disease linked to reproductive health complications. Recently, the benzimidazole nucleus has emerged as a promising scaffold to develop new trichomonicidal agents. Despite the fact that large amounts of experimental data have been accumulated over the past eight years, no quantitative studies have yet been reported on this class of compounds. In our effort to develop new antiparasitic benzimidazole derivatives, we report in this paper CoMFA and CoMSIA studies with an initial set of 70 benzimidazole derivatives with trichomonicidal activity. Four CoMFA models and eight CoMSIA models were generated; ten of these models had values of r(2) > 0.6 and q(2) > 0.5. The best CoMFA model had r(2) = 0.936 and q(2) = 0.634, and the best CoMSIA model had r(2) = 0.858 and q(2) = 0.642. These models were generated by using two conformer selection methodologies (minimum energy conformations and 3D similarity), and three charge types (Mulliken,
Filiaciones:
Pérez-Villanueva J.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Farm, Mexico City 04510, DF, Mexico
Medina-Franco J.L.:
Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL 34987, United States
Caulfield T.R.:
Torrey Pines Institute for Molecular Studies, Port St. Lucie, FL 34987, United States
Hernández-Campos A.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Farm, Mexico City 04510, DF, Mexico
Hernández-Luis F.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Farm, Mexico City 04510, DF, Mexico
Yépez-Mulia L.:
Unidad de Investigación Médica en Enfermedades Infecciosas y Parasitarias, IMSS, México, DF 06720, Mexico
Castillo R.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Farm, Mexico City 04510, DF, Mexico
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