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|metadata.artigo.dc.title:||Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from yersinia pestis|
|metadata.artigo.dc.creator:||Bastos, Leonardo da Costa|
Souza, Felipe Rodrigues de
Guimarães, Ana Paula
Guizado, Teobaldo Ricardo Cuya
Ramalho, Teodorico Castro
França, Tanos Celmar Costa
|metadata.artigo.dc.publisher:||Taylor & Francis Online|
|metadata.artigo.dc.identifier.citation:||BASTOS, L. da C. Virtual screening, docking, and dynamics of potential new inhibitors of dihydrofolate reductase from yersinia pestis. Journal of Biomolecular Structure & Dynamics, [S.l.], v. 34, n. 10, 2016.|
|metadata.artigo.dc.description.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.|
|Appears in Collections:||DQI - Artigos publicados em periódicos|
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