Drug repurposing of Daclatasvir and Famciclovir as antivirals against dengue virus infection by in silico and in vitro techniques

P, Naresh ; Sundar P, Shyam ; K, Girija ; SJ, Pradheesh ; AG, Shanthoshivan ; S, Akashwaran ; AK, Swaroop ; S, Jubie

Abstract

Drug repurposing is a technique for reusing an existing drug to treat another ailment. It is common knowledge that nearly all medicines used in human therapy have more than one target impact in addition to their primary action. The present work is aimed to repurpose existing antiviral drugs for dengue disease. A molecular docking study is performed with the DENVE protein for the identification of the suitable drug candidate which acts in the fusion process. For all repurposed drugs at the active site of DENVE, molecular docking experiments were performed using CLC Drug Discovery Workbench Software (PDB ID: 1OKE). The relative binding modes and the affinities of all the selected drugs were predicted and compared with the co-crystallized n-octyl-beta-D-glucopyranoside (βOG). The Daclatasvir (Score-53.52) makes hydrogen bonds with ALA50 and THY48. According to the docking score evaluation, the entire drug candidates had docking result ranging from −32.15 to −53.52. Among the drugs tested the two drugs namely Daclatasvir and Famciclovir have been identified as HITS for combating DENVE protein.

Keyword(s)

Dengue virus, Drug repurposing, Envelope protein, Hinge region, Molecular docking, n-Octyl-beta-D-glucopyranoside (βOG)

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