An In-Silico Investigation of Marine Natural Products as Potential Inhibitors Against Non-Structural Protein 1 From Dengue Virus 2

Abstract

This study explores marine natural products as potential inhibitors of the non-structural protein 1 (NS1) from dengue virus type-2 (DENV-2). A comprehensive in-silico approach, including molecular docking and MMGBSA calculations, was employed to screen and evaluate marine-derived compounds for their binding affinity to the glycosylation site of NS1. Three novel compounds, CMNPD29267, CMNPD29280, and CMNPD29278, were identified as promising candidates, demonstrating strong binding affinities and binding-free energies. In silico ADMET analysis suggested these compounds possess favourable pharmacokinetic profiles with minimal predicted cardiotoxicity and central nervous system (CNS) toxicity.