1.
J Biomol Struct Dyn
; 37(5): 1170-1176, 2019 03.
Artículo
en Inglés
| MEDLINE
| ID: mdl-29542379
Asunto(s)
Antagonistas del Ácido Fólico/química , Antagonistas del Ácido Fólico/farmacología , Modelos Moleculares , Tetrahidrofolato Deshidrogenasa/química , Yersinia pestis/efectos de los fármacos , Yersinia pestis/enzimología , Descubrimiento de Drogas , Enlace de Hidrógeno , Conformación Molecular , Simulación del Acoplamiento Molecular , Simulación de Dinámica Molecular , Estructura Molecular , Unión Proteica , Relación Estructura-Actividad Cuantitativa
2.
J Biomol Struct Dyn
; 34(10): 2184-98, 2016 Oct.
Artículo
en Inglés
| MEDLINE
| ID: mdl-26494420
RESUMEN
In the present work, we propose to design drugs that target the enzyme dihydrofolate redutase (DHFR) as a means of a novel drug therapy against plague. Potential inhibitors of DHFR from Yersinia pestis (YpDHFR) were selected by virtual screening and subjected to docking, molecular dynamics (MD) simulations, and Poisson-Boltzmann surface area method, in order to evaluate their interactions in the active sites of YpDHFR and human DHFR (HssDHFR). The results suggested selectivity for three compounds that were further used to propose the structures of six new potential selective inhibitors for YpDHFR.
