Interactions of alkyl-gallates with SARS-CoV-2 main protease: a molecular docking approach

10 natural and semi-synthetic compounds (gallic acid and alkyl gallates) are investigated by in silico methods in order to evaluate their potential inhibitory activity against SAR-CoV-2 using X-ray structure of SARS-CoV-2 main protease bound to Boceprevir at 1.45 A (PDB ID: 6WNP). Evaluation of drug-likeness in terms of Lipinski’s rule of Five and docking results in terms of docking score and interactions with the amino acids residues form the active binding site of the target protein, are reported. Promising results are obtained for Octyl 3,4,5-trihydroxybenzoate, that exhibits the greatest docking score.