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metadata.artigo.dc.title: Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virus
metadata.artigo.dc.creator: Guimarães, Ana Paula
Ramalho, Teodorico Castro
França, Tanos Celmar Costa
metadata.artigo.dc.subject: Smallpox
Variola virus
Thymidylate kinase
Molecular dynamics
metadata.artigo.dc.publisher: Taylor & Francis 2014
metadata.artigo.dc.identifier.citation: GUIMARÃES, A. P.; RAMALHO, T. C.; FRANÇA, T. C. C. Preventing the return of smallpox: molecular modeling studies on thymidylate kinase from Variola virus. Journal of Biomolecular Structure & Dynamics, [S.l.], v. 32, n. 10, p. 1601-1612, 2014. DOI: 10.1080/07391102.2013.830578.
metadata.artigo.dc.description.abstract: Smallpox was one of the most devastating diseases in the human history and still represents a serious menace today due to its potential use by bioterrorists. Considering this threat and the non-existence of effective chemotherapy, we propose the enzyme thymidylate kinase from Variola virus (VarTMPK) as a potential target to the drug design against smallpox. We first built a homology model for VarTMPK and performed molecular docking studies on it in order to investigate the interactions with inhibitors of Vaccinia virus TMPK (VacTMPK). Subsequently, molecular dynamics (MD) simulations of these compounds inside VarTMPK and human TMPK (HssTMPK) were carried out in order to select the most promising and selective compounds as leads for the design of potential VarTMPK inhibitors. Results of the docking and MD simulations corroborated to each other, suggesting selectivity towards VarTMPK and, also, a good correlation with the experimental data.
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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