Virtual Screening, Molecular Dynamics Simulations, and Antiviral Evaluation of Ocimum basilicum Phytoconstituents Against Japanese Encephalitis Virus

In conventional medicinal systems, Ocimum basilicum (OB) is known to be effective against viral infections. A thorough screening of OB's phytoconstituents against the Japanese encephalitis virus (JEV) in an in-silico model has not been documented. Therefore, we used the Schrodinger software to do a virtual screening and molecular dynamics simulation (MDS) (100 ns) on 265 phytocompounds of OB against the envelope (E) protein (PDB ID: 3P54) of JEV. Chicoric acid (CA), rutin, and salvianolic acid A (SA) complex of E-protein showed outstanding docking scores (Kcal/mol) of -9.136, -9.135, and − 11.838, which were all higher than the reference mycophenolate (-4.481). The MDS analysis revealed that these hit compounds, especially CA and rutin, showed comparatively strong stability on the binding pocket of the protein. Besides this, CA and rutin exhibited lower free binding energy with this protein than the standard. Moreover, the principal component and free energy landscape analysis highlighted the antiviral potential of these hit compounds against JEV. The in vitro study further supported the antiviral potential of CA and rutin at the early stage of the virus’s lifecycle. Consequently, this study provided insight into the therapeutic potential of the topmost hit compounds, suggesting their development as novel anti-JEV agents. However, further detailed study is required to validate the mechanism of anti-JEV activity of these compounds.