1.
J Biomol Struct Dyn
; 37(5): 1170-1176, 2019 03.
Article
in English
| MEDLINE
| ID: mdl-29542379
Subject(s)
Folic Acid Antagonists/chemistry , Folic Acid Antagonists/pharmacology , Models, Molecular , Tetrahydrofolate Dehydrogenase/chemistry , Yersinia pestis/drug effects , Yersinia pestis/enzymology , Drug Discovery , Hydrogen Bonding , Molecular Conformation , Molecular Docking Simulation , Molecular Dynamics Simulation , Molecular Structure , Protein Binding , Quantitative Structure-Activity Relationship
2.
J Biomol Struct Dyn
; 34(10): 2184-98, 2016 Oct.
Article
in English
| MEDLINE
| ID: mdl-26494420
ABSTRACT
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.
