Probing the Ononin and Corylin molecules against anti-influenza H1N1 A virus: a detailed active site analysis

Ononin and Corylin drug molecules exhibit antiviral effects against the H1N1 influenza A virus, with IC50 values of 30% at 200 mu M and > 115 mu M, 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. In molecular docking analysis, the Ononin and Corylin molecules holds good inhibition constant (- 4.98 and - 7.53 kcalmol(-1)) and binding affinity (224.92 and 3.02 ki uM (micromol)) with H1N1 NA enzyme, respectively. The NBO, global and local reactivity descriptor were computed to find the stabilization energy, chemical reactivity, kinetic stability and toxicity nature for Ononin and Corylin molecules and also holds good results for both 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.