Dynamics Insight of <i>Dodonaea viscosa</i> Phytochemicals as a Potent Inhibitor Targeting Dengue Virus NS5 Methyltransferase

Abstract

The dengue virus is globally widespread and has a high infection and fatality rate. Currently, no medication is available. So, this study aims to screen for promising inhibitors from Dodonaea viscosa by targeting NS5 methyltransferase (crucial in RNA capping) of the dengue virus. The compounds were screened from Dodonaea viscosa, and docking analysis was performed with the NS5 methyltransferase (PDB ID: 6KR2). Based on the docking investigation, the top five compounds were selected, having a score range of −7.164 to −5.837 Kcal/Mol, comparably higher than the control (Qunine; −3.050 Kcal/Mol), and examined. Among these selected compounds, Quercetin (PubChem ID; 5280343) revealed highly promising activity and was further analyzed for stability over 100 ns simulation. The ADME of the selected compound was examined and found to have favourable activity. Moreover, the compound can be used for therapeutic development to combat dengue infection.

Keywords

• dengue
• <i>Dodonaea viscosa</i>
• docking