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Journal of Biomolecular Structure and Dynamics Volume 29, 2011 - Issue 2
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Original Articles

Molecular Modeling Studies of Yersinia pestis Dihydrofolate Reductase

Aline A. Oliveira Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, 22290-270, Rio de Janeiro, RJ, Brazil
,
Magdalena N. Rennó Pharmacy Course, Federal University of Rio de Janeiro Campus Macaé, 27930-560, Macaé, RJ, Brazil
,
César A. S. de Matos Schlumberger Serviços de Petróleo Ltda, 48100-000, Catu, BA, Brazil
,
Morena D. Bertuzzi Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, 22290-270, Rio de Janeiro, RJ, Brazil
,
Teodorico C. Ramalho Chemistry Department, Federal University of Lavras, 37200-000, MG, Brazil
,
Carlos A.M. Fraga Pharmacy Faculty, Federal University of Rio de Janeiro, 21944-971, Rio de Janeiro, RJ, Brazil
&
Tanos C. C. França Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, 22290-270, Rio de Janeiro, RJ, Brazil
 show all
Pages 351-367 | Received 15 Apr 2011, Published online: 15 May 2012
 
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Abstract

Considering the risk represented by plague today as a potential biological warfare agent, we propose cytosolic Yersinia pestis dihydrofolate reductase (Yp DHFR) as a new target to the design of selective plague chemotherapy. This enzyme has a low homology with the human enzyme and its crystallographic structure has been recently deposited in the Protein Data Bank (PDB). Comparisons of the docking energies and molecular dynamic behaviors of five known DHFR inhibitors inside a 3D model of Yp DHFR (adapted from the crystallographic structure) and human DHFR (Hss DHFR), revealed new potential interactions and suggested insights into the design of more potent Hss DHFR inhibitors as well as selective inhibitors for Yp DHFR.

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