Virtual Screening on Protein-Ligand Interactions: A pharmacological Aspect of Zingiber officinale for COVID-19 remedy

Abstract

Abstract With the current pandemic of the novel coronavirus disease 2019(COVID-19) in hand, researchers around the world are dexterously working to find the best suitable drug candidates and to overcome vaccination-related challenges. In Tanzania, ginger (Zingiber officinale) has been taken as a traditional remedy for COVID-19 by processing it into a different drinks. Computer-aided drug discovery provides a promising attempt to allow scientists to develop new and target-specific drugs to fight any disease. Therefore, in this study, Virtual Screening was conducted on 113 phytochemicals derived from the Zingiber officinale herb to find lead molecules for SARS-CoV-2. A total of 10 phytochemicals qualified from PyRx Virtual Screening, out of which only 5 demonstrated a substantial binding affinity with D614G SARS-CoV-2 protein, compared to remdesivir which is so far recommended by the FDA in the treatment of COVID-19. Molecular docking analysis was conducted using BIOVIA Discovery Studio, where 7BNO Open conformation of D614G SARS-CoV-2 was used as the protein receptor. The results shows that, Gingerenone A have greater binding affinity of -7.6, followed by Jyperin − 7.0, Meletin − 6.9, Isorhamnetin − 6.8 and Shogaol − 5.9. The binding affinity of remdesivir (-6.8) is less than binding affinity of Gingerenone A by 1%. These results are signifying that these phytochemicals can be used in drugs development. On the other hand, binding affinity for some of Zingiber Officinale phytochemicals derived from this study were compared with those from other studies conducted using similar approach. Equally, all selected phytochemicals demonstrated compliances with Lipinski's Rule of Five. Therefore, the present study identifies potential inhibitors of D614G SARS-CoV-2 protein for COVID 19 which needs to be validated further, both experimentally and clinically.