Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28472
metadata.artigo.dc.title: Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation
metadata.artigo.dc.creator: Guimarães, Ana P.
Oliveira, Aline A.
Cunha, Elaine F. F. da
Ramalho, Teodorico C.
França, Tanos C. C.
metadata.artigo.dc.subject: Anthrax
Bacillus anthracis
Nucleoside hydrolase
Molecular dynamics
Nucleosídeo hidrolase
Dinâmica molecular
metadata.artigo.dc.publisher: Springer
metadata.artigo.dc.date.issued: Nov-2011
metadata.artigo.dc.identifier.citation: GUIMARÃES, A. P. Analysis of Bacillus anthracis nucleoside hydrolase via in silico docking with inhibitors and molecular dynamics simulation. Journal of Molecular Modeling, [S. l.], v. 17, n. 11, p. 2939-2951, Nov. 2011.
metadata.artigo.dc.description.abstract: As the enzyme nucleoside hydrolase (NH) is widely found in nature but has not yet been detected in mammals, it is considered an ideal target in the development of chemotherapy against parasitic diseases and bacterial infections like anthrax. Considering the risk that this biological warfare agent represents nowadays, the search for new drugs and new molecular targets in the development of chemotherapy against anthrax is imperative. On this basis, we performed docking studies of six known NH inhibitors at the active site of NH from Bacillus anthracis (BaNH). Subsequently, molecular dynamics (MD) simulations of these compounds inside BaNH were carried out in order to complement the docking studies and select the most promising compounds as leads for the design of potential BaNH inhibitors. Most of the docking and MD results obtained agreed well with each other and showed good correlation with experimental data.
metadata.artigo.dc.identifier.uri: https://link.springer.com/article/10.1007%2Fs00894-011-0968-9
http://repositorio.ufla.br/jspui/handle/1/28472
metadata.artigo.dc.language: en_US
Appears in Collections:DQI - Artigos publicados em periódicos

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