Exploration on Ononin and Corylin molecule Against Anti-Influenza H1N1 A Virus via Molecular Docking, Molecular dynamics simulation and Binding free energy calculations

Abstract

Ononin and Corylin drug molecules exhibit antiviral effects against the H1N1 influenza A virus, with IC50 values of30%at 200 µM and > 115 µM, respectively.The drug molecules Ononin and Corylin obey the Lipinski’s rule of five. Ononin and Corylin's ADMET properties indicate that the molecules can be exploited as an oral drug due to high solubility nature. The combined approach of computational methods such as molecular docking, molecular dynamics simulation and binding free calculations was used as a tool to achieve the drug-receptor intermolecular interactions, molecular electrostatic potential, conformational and energetic stability for Ononin and Corylin with H1N1 NA enzyme. The NBO, global and local reactivity descriptors were computed to find the stabilization energy, chemical reactivity, kinetic stability and toxicity nature for Ononin and Corylin molecules. As a consequence, the Ononin and Corylin molecules has good biological activity and could be used as a probable treatment against the H1N1 influenza A virus.