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

ABSTRACT: 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 in propolis were computationally screened through pharmacokinetic and toxicity studies followed by molecular docking and dynamics simulation with Nipah virus glycoprotein (NiV-G protein) to assess their anti-Nipah potential. A thorough literature analysis was performed to identify antiviral compounds in propolis from a pool of 84 experimental articles. Following ADMET analysis, 27 molecules out of 34 were docked against NiV-G and compared with a control ligand, ribavirin, which is an investigational drug against Nipah. The molecular docking revealed that bauer-7-en-3β-yl

SUBMITTER: Faruque M 

PROVIDER: S-EPMC11883394 | biostudies-literature | 2025 Feb

REPOSITORIES: biostudies-literature