title: Structural model of the Plasmodium falciparum thioredoxin reductase:a novel target for antimalarial drugs.
abstract: BACKGROUND
  Malaria, a scourge of mankind, imposes a huge socioeconomic burden in tropical countries. Emergence of multi-drug resistant malarial parasites impels us to explore novel drug targets. Thioredoxin reductase is a promising antimalarial drug target.
  
  
  METHODS
  The Thioredoxin reductase enzyme of Plasmodium falciparum was characterized in silico and protein disorder was predicted using available online tools. Since the crystal structure of Thioredoxin reductase of P. falciparum is not yet available, its three-dimensional structure was constructed by homology modeling using the high-resolution Thioredoxin reductase type 2 of mouse as a template. Obtained model was further refined by Molecular Dynamics (MD).
  
  
  RESULTS
  The model was stable during the simulation with the equilibrium root mean square deviation (RMSD) value of 1.2 A. Stereochemical evaluation revealed that 99.1% residues of the constructed model lie in the most favoured and allowed regions, thus, indicating a good quality model.
  
  
  CONCLUSIONS
  Results of this study will provide an insight into the structure of the Thioredoxin reductase of malarial parasite and aid in rational drug designing.
authors.affiliation: Bioinformatics Group, Biology Division, Indian Institute of Chemical Technology, Hyderabad, India.
authors.forename: Amit Kumar
authors.initials: AK
authors.lastname: Banerjee
authors.forename: Neelima
authors.initials: N
authors.lastname: Arora
authors.forename: U S N
authors.initials: US
authors.lastname: Murty
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D000962:Antimalarials / Q000494:pharmacology*; D020134:Catalytic Domain; D015971:Gene Expression Regulation, Enzymologic; D008840:Microfilament Proteins; D008869:Microtubule-Associated Proteins; D006899:Mixed Function Oxygenases; D008958:Models, Molecular; D008969:Molecular Sequence Data; D010802:Phylogeny; D010963:Plasmodium falciparum / Q000201:enzymology*; D017433:Protein Structure, Secondary; D013880:Thioredoxin-Disulfide Reductase / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism
chemical_list: D000962:Antimalarials; D008840:Microfilament Proteins; D008869:Microtubule-Associated Proteins; C507541:Mical1 protein, mouse; D006899:Mixed Function Oxygenases; D013880:Thioredoxin-Disulfide Reductase