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metadata.artigo.dc.title: Molecular modeling studies on nucleoside hydrolase from the biological warfare agent Brucella suis
metadata.artigo.dc.creator: Mancini, Daiana Teixeira
Matos, Karina S.
Cunha, Elaine F. F. da
Assis, Tamiris M.
Guimarães, Ana P.
França, Tanos C. C.
Ramalho, Teodorico C.
metadata.artigo.dc.subject: Brucella suis
Nucleoside hydrolase
Homology modeling
Molecular dynamics
Nucleosídeo hidrolase
Modelagem de homologia
Dinâmica molecular
metadata.artigo.dc.publisher: Taylor & Francis 2012
metadata.artigo.dc.identifier.citation: MANCINI, D. T. et al. Molecular modeling studies on nucleoside hydrolase from the biological warfare agent Brucella suis. Journal of Biomolecular Structure and Dynamics, New York, v. 30, n. 1, p. 125-136, 2012.
metadata.artigo.dc.description.abstract: Brucella suis is a dangerous biological warfare agent already used for military purposes. This bacteria cause brucellosis, a zoonosis highly infective and difficult to fight. An important selective target for chemotherapy against this disease is nucleoside hydrolase (NH), an enzyme still not found in mammals. We present here the first three-dimensional structure of B. suis NH (BsNH) and propose this enzyme as a molecular target to the drug design in the fight against brucellosis. In addition, we performed molecular docking studies, aiming to analyze the three-dimensional positioning of nine known inhibitors of Chritidia fasciculata NH (CfNH) in the active sites of BsNH and CfNH. We also analyzed the main interactions of some of these compounds inside the active site of BsNH and the relevant factors to biological activity. These results, together with further molecular dynamics (MD) simulations, pointed out to the most promising compound as lead for the design of potential inhibitors of BsNH. Most of the docking and MD results corroborated to each other and the docking results also suggested a good correlation with experimental data.
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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