Design, evaluation and synthesis of novel compounds 3,5-diphenil-l,2,4-oxadiazoles with famesoid x receptor
Por:
Vázquez-Valadez V.H., Velazquez, A.Ma., Castillo E.D., Aguilar R., Castillo V., Abrego-Reyes V.H., Angeles E.
Publicada:
1 ene 2016
Categoría:
Computer Science (miscellaneous)
Resumen:
Our research focuses on design and synthesis of 1,2,4- oxadiazoles compounds with anti-inflammatory properties. These compounds have great interest as bioactive compounds 1, but only one is in the market: Translarna™, used on the treatment for Genetic Disorders. Through understanding the strategies of Molecular recognition and Dynamics simulation, our aim is to synthesize through rational drug design a product which can be a candidate as a potent farnesoid X receptor (FXR) agonist, involved in physiological regulator and inflammatory pathways3. In the present study we evaluate a small library of twelve 3,4-diphenyl-l,2,4-oxadiazoles in docking simulations with FXR using MOE, to create a computational model which can predict the biological activity and to propose a novel compound using these computational techniques.
Filiaciones:
Vázquez-Valadez V.H.:
Universidad Nacional Autónoma de México, Mexico
Castillo E.D.:
QSAR Analytics, Mexico
Aguilar R.:
Universidad Nacional Autónoma de México, Mexico
Castillo V.:
Universidad Nacional Autónoma de México, Mexico
Abrego-Reyes V.H.:
Universidad Nacional Autónoma de México, Mexico
Angeles E.:
Universidad Nacional Autónoma de México, Mexico
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