Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study
- Title
- Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study
- Creator
- Rababi D.; Nag A.
- Description
- 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 ( 9.19kcalmol?1) against the target protein NiV G, when compared to the control drug, Ribavirin ( 6.95kcalmol?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-PoissonBoltzmann Solvent-Accessible Surface Area) analysis in agreement with our molecular docking result, showed that Naringin ( 218.664kJmol?1) could strongly bind with the target protein NiV G than the control drug Ribavirin ( 83.812kJmol?1). 2023, King Abdulaziz City for Science and Technology.
- Source
- 3 Biotech, Vol-13, No. 6
- Date
- 2023-01-01
- Publisher
- Springer Science and Business Media Deutschland GmbH
- Subject
- Drug-likeliness; In silico; Molecular docking; Nipah virus; Phytochemicals; Simulation; Statistics
- Coverage
- Rababi D., Department of Life Sciences, CHRIST (Deemed to be University), Bangalore Central Campus, Bangalore, India; Nag A., Department of Life Sciences, CHRIST (Deemed to be University), Bangalore Central Campus, Bangalore, India
- Rights
- All Open Access; Bronze Open Access; Green Open Access
- Relation
- ISSN: 2190572X
- Format
- Online
- Language
- English
- Type
- Article
Collection
Citation
Rababi D.; Nag A., “Evaluation of therapeutic potentials of selected phytochemicals against Nipah virus, a multi-dimensional in silico study,” CHRIST (Deemed To Be University) Institutional Repository, accessed March 1, 2025, https://archives.christuniversity.in/items/show/14245.