In-silico investigations of bioactive compounds from ginger against Lassa fever virus nucleoprotein.

ABSTRACT: The Lassa fever virus (LFV) has a nucleoprotein (NP) complexed with deoxythymidine triphosphate (dTTP) that suppresses interferon activity, while also being involved in RNA synthesis, making it an excellent target for anti-LFV therapeutics and vaccines. In this study, we evaluated the anti-LFV potential of four bioactive compounds, shogaol, 6-gingerol, 8-gingerol, and 10-gingerol, in silico against 3MX2. Using standard protocols, we performed molecular docking between these ligands against the active site of the LFV NP, a 300 ns molecular dynamics simulation run, dynamic cross-correlation, principal component analysis (PCA) and eigenvalue rank plots, density functional theory (DFT), and prediction of pharmacokinetics properties. The ligands produced favourable docking affinities that range

SUBMITTER: Eyo AE 

PROVIDER: S-EPMC12685956 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature