Investigating small molecules in propolis as Nipah virus glycoprotein (NiV-G) inhibitors through molecular interaction studies

• DOI: 10.1016/j.heliyon.2025.e42595
• Publication Date: 2025-02-11T00:28:27Z
• Authors: Muaz Faruque; Md Afjalus Siraj; Md Nazmul Hasan Z...; Asish Kumar Das; Md Anisuzzman; Md Monirul Islam
• Keywords: Docking (animal); AutoDock; Accessible surface area

Despite the significant fatality rates associated with Nipah virus (NiV) outbreaks in South Asia, including Bangladesh, and India, till today, there is no approved medications to treat it. In this context, small molecules propolis were computationally screened through pharmacokinetic toxicity studies followed by molecular docking dynamics simulation glycoprotein (NiV-G protein) assess their anti-Nipah potential. A thorough literature analysis was performed identify antiviral compounds from a pool of 84 experimental articles. Following ADMET analysis, 27 out 34 docked against NiV-G compared control ligand, ribavirin, which an investigational drug Nipah. The revealed that bauer-7-en-3β-yl acetate (BA) moronic acid (MA) bound more strongly active site than ribavirin other ligands. Investigation root-mean-square deviation (RMSD), root mean square fluctuations (RMSF), radius gyration (Rg), solvent accessible surface area (SASA), (MolSA), binding free energy (MM-PBSA), complexity hydrogen bonds (HBs), secondary structure ligand-target interactions for 100 ns (MD) study further supported complex's stability compactness. Therefore, silico interaction reports both may be possible candidates infection.