Estimated Binding Affinities of Polyphenolic Compounds into the Human Peroxiredoxin 5 and the SARS-CoV-2 main Protease Binding Sites: In Silico Approach.

Polyphenols are secondary metabolites of plants. They have potential health benefits as antioxidants and protection against the development of cancers, cardiovascular disease, and diabetes. Herein, the inhibitory potential of a series of 35 simple phenols, flavone, flavonol, flavanone, dihyrdoflavanol, flavan-3-ol, anthocyanidin, isoflavone, chalcone, silybins polyphenolics against (i) the main protease of (Mpro) of SARS-CoV-2, the enzyme involved in COVID-19 viral replication and infection, and (ii) the human peroxiredoxin 5 the antioxidant enzyme has been investigated by estimating their binding affinities by means molecular docking, molecular dynamics simulation, and by evaluating their pharmacokinetic, and the drug-likeness properties through the ADMET study. Further, the structure-activity relationship of the effects of the number of hydroxyl groups, the presence of unsaturated double bonds, the substitution of hydroxyl groups, the opening of the C-ring, and the position of the B-ring on the main protease (Mpro) and the human peroxiredoxin 5 inhibition has been discussed.