Phenolic compounds as antiviral agents: An In-Silico investigation against essential proteins of SARS-CoV-2

Abstract

Plant biodiversity is endowed with a huge composition and variability of active molecules known for their therapeutic effects against several diseases. In this current work, several phenolic compounds are subject of in silico evaluation of their interactions with six severe acute respiratory syndrome coronavirus (SARS-CoV) enzymes to evaluate the binding mode and mechanism of phenolic compounds interactions with SARS-CoV-2 enzymes. Results of molecular docking and data analysis revealed that the importance of interactions was dependent to the phenolic class of tested ligand; tannin, biflavone and flavonoid glycoside were the most interactive classes. Among the top three ranked molecules recording lower binding energy against each virus protein target, In conclusion, it was found that Amentoflavone, Dieckol, Bilobetin, Punicalagin, Tellimagrandin-I, Tannic acid, Sciadopitysin, Ginkgetin and Chebulagic acid could be a promising antiviral drug since they present more important binding energy than conventional ones. Their interactions were justified by the Wenn diagram and Ramachandran plot. However, these phenolic compounds recorded an important bioavailability score and found fulfilling most of the drug-likeness criteria such as Lipinski's rule. Clearly, all observations point to further required works aiming to examine more deeply the possibility of using these molecules that could be probably a subject of pre-clinical studies.