Introduction: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) pandemic is plaguing the
entire world. Amidst the pandemic, research and development efforts are focused on the challenges associated with SARSCoV-2 structure.
Material and Methods: The efficient computational methodologies are applied to screen the available FDA-approved
drugs/datasets/libraries to identify potent molecule. In the present study, we have carried out ab initio quantum chemical
studies including relativistic effects followed by molecular docking with the SARS-CoV-2 protease target by employing a
tailor-made library consisting of molecular analogs of Resveratrol, a natural bioflavonoid.
Results: The derived docking results were validated with ab initio quantum computations that included both density
functional level (DFT) and Moller-Plesset second order perturbation theories (MP2). We find that Resveratrol and its
analogs (R8 and R17) bind to the SARS-CoV-2 protease target. In addition to this the computed IR spectrum is found in
agreement with the reported experimental spectra for Resveratrol complexes and thus validates the modeling and reliability
of proposed geometries. The solvation energies in aqueous phase obtained using enhanced aug-cc-pVTZ basis sets confirm
enhancement of bioavailability for Resveratrol through piperine, a natural alkaloid.
Conclusion: The potential of the natural bioflavonoid Resveratrol and its analogs to be investigated through in vivo and in
vitro SARS-CoV-2 protease models is concluded.
Other: The study investigated potential of natural polyphenols as promising anti-viral therapeutics.