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

Bioinformation
Syarifuddin IdrusAhmad Ardilla Zubaidi

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.

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Citations

Jan 28, 2015·RNA Biology·Magdalena ByszewskaJanusz M Bujnicki
Apr 3, 2013·Bioorganic & Medicinal Chemistry Letters·Naoual BouzidiSylvie Ducki
Mar 30, 2017·Journal of Biomolecular Structure & Dynamics·Pritika Ramharack, Mahmoud E S Soliman
Aug 31, 2018·Expert Opinion on Drug Discovery·Alessandro SinigagliaLuisa Barzon
Dec 30, 2016·Journal of Virology·Bruno CoutardEtienne Decroly
Apr 30, 2019·Wiley Interdisciplinary Reviews. RNA·Shaun T CrossJeffrey Wilusz
Aug 2, 2020·Scientific Reports·Pucharee SongprakhonSansanee Noisakran

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Methods Mentioned

BETA
RNA-cap

Software Mentioned

MOE
ToxTree
MMFF94
ACDlabs
Osiris Property Explorer
Molecular Operating Environment ( MOE )
MMFF94x
Simulationdock

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