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      Molecular modeling studies of Yersinia pestis dihydrofolate reductase.

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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 (YpDHFR) 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 YpDHFR (adapted from the crystallographic structure) and human DHFR (HssDHFR), revealed new potential interactions and suggested insights into the design of more potent HssDHFR inhibitors as well as selective inhibitors for YpDHFR.

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          Author and article information

          Journal
          J. Biomol. Struct. Dyn.
          Journal of biomolecular structure & dynamics
          Informa UK Limited
          1538-0254
          0739-1102
          Oct 2011
          : 29
          : 2
          Affiliations
          [1 ] Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense (LMCBD), Military Institute of Engineering, 22290-270, Rio de Janeiro, RJ, Brazil.
          Article
          c4313/Molecular-Modeling-Studies-of-Yersinia-pestis-Dihydrofolate-Reductase-p18294.html
          10.1080/07391102.2011.10507390
          21875154

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