Display options
Cite
Idrus S, Tambunan US, Zubaidi AA. Designing cyclopentapeptide inhibitor as potential antiviral drug for dengue virus ns5 methyltransferase. Bioinformation. 2012;8(8):348-52doi: 10.6026/97320630008348.
Idrus, S., Tambunan, U. S., & Zubaidi, A. A. (2012). Designing cyclopentapeptide inhibitor as potential antiviral drug for dengue virus ns5 methyltransferase. Bioinformation, 8(8), 348-52. https://doi.org/10.6026/97320630008348
Idrus, Syarifuddin, et al. "Designing cyclopentapeptide inhibitor as potential antiviral drug for dengue virus ns5 methyltransferase." Bioinformation vol. 8,8 (2012): 348-52. doi: https://doi.org/10.6026/97320630008348
Idrus S, Tambunan US, Zubaidi AA. Designing cyclopentapeptide inhibitor as potential antiviral drug for dengue virus ns5 methyltransferase. Bioinformation. 2012;8(8):348-52. doi: 10.6026/97320630008348. Epub 2012 Apr 30. PMID: 22570514; PMCID: PMC3346019.
Copy Download .nbib Format: NLM
Share it on

Bioinformation. 2012;8(8):348-52. doi: 10.6026/97320630008348. Epub 2012 Apr 30.

Designing cyclopentapeptide inhibitor as potential antiviral drug for dengue virus ns5 methyltransferase.

Bioinformation

Syarifuddin Idrus, Usman Sumo Friend Tambunan, Ahmad Ardilla Zubaidi

Affiliations

  1. Department of Chemistry, Faculty of Mathematics and Natural Science, University of Indonesia, Depok 16424 Indonesia.

PMID: 22570514 PMCID: PMC3346019 DOI: 10.6026/97320630008348

Abstract

NS5 methyltransferase (Mtase) has a crucial role in the replication of dengue virus. There are two active sites on NS5 Mtase i.e., SAM and RNA-cap binding sites. Inhibition of the NS5 Mtase activity is expected to prevent the propagation of dengue virus. This study was conducted to design cyclic peptide ligands as enzyme inhibitors of dengue virus NS5 Mtase through computational approach. Cyclopentapeptides were designed as ligand of SAM binding site as much as 1635 and 736 cyclopentpeptides were designed as ligand of RNA-cap binding site. Interaction between ligand and NS5 Mtase has been conducted on the Docking simulation. The result shows that cyclopentapeptide CTWYC was the best peptide candidate on SAM binding site, with estimated free binding energy -30.72 kca/mol. Cyclopentapeptide CYEFC was the best peptide on RNA-cap binding site with estimated free binding energy -22.89 kcal/mol. Both peptides did not have tendency toward toxicity properties. So it is expected that both CTWYC and CYEFC ligands could be used as a potential antiviral drug candidates, which can inhibit the SAM and RNA-cap binding sites of dengue virus NS5 Mtase.

Keywords: Dengue virus; NS5 methyltransferase; antiviral drug; cyclopentapeptide; inhibitor

References

  1. PLoS Negl Trop Dis. 2008 Aug 13;2(8):e272 - PubMed
  2. Antiviral Res. 2010 Mar;85(3):450-62 - PubMed
  3. Med Chem. 2011 Nov;7(6):655-62 - PubMed
  4. AIDS Rev. 2007 Oct-Dec;9(4):208-17 - PubMed
  5. Br Med Bull. 2010;95:161-73 - PubMed
  6. Antiviral Res. 2008 Dec;80(3):360-9 - PubMed
  7. J Biol Chem. 2011 Feb 25;286(8):6367-74 - PubMed
  8. J Chem Inf Model. 2009 Jul;49(7):1655-63 - PubMed
  9. BMC Struct Biol. 2010 Jan 12;10:1 - PubMed
  10. J Med Chem. 2010 Feb 25;53(4):1483-95 - PubMed
  11. BMC Bioinformatics. 2011 Jan 11;12:13 - PubMed
  12. J Biol Chem. 2004 Aug 20;279(34):35890-902 - PubMed

Publication Types