Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/36938
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
Sirouspour, Mehdi
Guizado, Teobaldo Ricardo Cuya
Forgione, Pat
Ramalho, Teodorico Castro
França, Tanos Celmar Costa
metadata.artigo.dc.subject: Plague
Yersinia pestis
Virtual screening
Docking
Molecular dynamics
Selective inhibition
metadata.artigo.dc.publisher: Taylor & Francis Online
metadata.artigo.dc.date.issued: 2016
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.
metadata.artigo.dc.identifier.uri: https://www.tandfonline.com/doi/full/10.1080/07391102.2015.1110832
http://repositorio.ufla.br/jspui/handle/1/36938
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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