In-Silico Determination of Phytochemicals against Spike Protein of Covid-19

Spike protein is present on the exterior of SARS-CoV-2 that mediates the binding of virus with human ACE2 receptor. S-protein has the ability to mutate in a short span of time. Using S-protein as a therapeutic target, Covid-19 infection can be prevented. Many plant-derived phytochemicals are found effective to treat viral infections. In this study, we selected top 10 phytochemicals following the Lipinski’s rule of five from total 82 candidate phytochemicals. The binding energies were determined through molecular docking of the phytochemical ligands. Top three compounds having maximal interactions and lowest binding energies were visualized. We suggested Dictamnine, Deoxypodophyllotoxin and Deoxyartemisinin as therapeutic agents for Covid-19. The lowest binding energy was observed for Dictamnine (-20.4) followed by Deoxypodophyllotoxin (-20.1) and Deoxyartemisinin (-15.6). This study suggested the binding energies with the highest negative value are more effective to treat viral infection caused by SARS-CoV-2. Further studies on mechanism of actions, bioavailability and clinical trials can provide a clear way for the development of effective compounds that can pave the way for the discovery of the effective drug Covid-19 infection.