Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study

The current study attempted to evaluate the potential of fifty-three (53) natural compounds as Nipah virus attachment glycoprotein (NiV G) inhibitors through in silico molecular docking study. Pharmacophore alignment of the four (4) selected compounds (Naringin, Mulberrofuran B, Rutin and Quercetin 3-galactoside) through Principal Component Analysis (PCA) revealed that common pharmacophores, namely four H bond acceptors, one H bond donor and two aromatic groups were responsible for the residual interaction with the target protein. Out of these four compounds, Naringin was found to have the highest inhibitory potential ( – 9.19 kcal mol(−1)) against the target protein NiV G, when compared to the control drug, Ribavirin ( – 6.95 kcal mol(−1)). The molecular dynamic simulation revealed that Naringin could make a stable complex with the target protein in the near-native physiological condition. Finally, MM-PBSA (Molecular Mechanics-Poisson–Boltzmann Solvent-Accessible Surface Area) analysis in agreement with our molecular docking result, showed that Naringin ( – 218.664 kJ mol(−1)) could strongly bind with the target protein NiV G than the control drug Ribavirin ( – 83.812 kJ mol(−1)). SUPPLEMENTARY INFORMATION: The online version contains supplementary material available at 10.1007/s13205-023-03595-y.