Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor

  title={Molecular Modeling of T. rangeli, T. brucei gambiense, and T. evansi Sialidases in Complex with the DANA Inhibitor},
  author={Anderson H. Lima and Paulo R. M. Souza and Nelson Alberto N. de Alencar and Jer{\^o}nimo Lameira and Thavendran Govender and Hendrik Gerhardus Kruger and Glenn E. M. Maguire and Cl{\'a}udio Nahum Alves},
  journal={Chemical Biology \& Drug Design},
Trypanosomal (trans‐) sialidases are enzymes that catalyze the transfer of sialic acid residues between host and parasite glycoconjugates. Herein, we have used homology modeling to construct the 3D structures of sialidases from Trypanosoma brucei and Trypanosoma evansi. Hybrid quantum mechanical/molecular mechanical molecular dynamics simulations were used to determine the interaction energy between the 2‐Deoxy‐2,3‐didehydro‐N‐acetylneuraminic acid inhibitor and the three sialidases studied… 
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