Physicochemical properties, medicinal chemistry, toxicity, and absorption of quercetin and its interaction with spike glycoprotein of SARS-CoV-2: Molecular docking

Therapeutic targets of coronavirus disease 2019 (COVID-19) may be spike glycoproteins, main protease (Mpro), and RNA-dependent RNA polymerase (RdRp). The spike glycoprotein or S-glycoprotein of severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) plays critical roles in the adhesion, fusion, and entry of viruses into the host cell. In this way, this receptor can be considered as the main target for neutralization by antiviral agents. Quercetin is a plant secondary metabolite from polyphenols (groups involving flavonoids and tannic acid) significantly extracted from apples, grapes, capers, berries, and onions. This bioactive agent has antimicrobial activity against bacteria, fungi, and viruses. In the current study, we have used ADMETlab 2.0 web server to determine the physicochemical properties, medicinal chemistry, toxicity, and absorption of quercetin. In addition, the PatchDock docking server was applied for evaluating the interaction of quercetin with the S-glycoprotein of SARS-CoV-2. According to the PatchDock results, twelve amino acids including THR95, ASN99, ILE101, ARG102, GLY103, TRP104, ASN121, ALA123, LEU176, ASN188, ARG190, and PHE192 had interaction with the active site of the spike glycoprotein. In addition, score, area, and atomic contact energy (ACE) values for the best docking pose were 4304, 511.20, and -206.60, respectively.

Physicochemical properties, medicinal chemistry, toxicity, and absorption of quercetin and its interaction with spike glycoprotein of SARS-CoV-2: Molecular docking Keywords:

Antiviral agents , Atomic contact energy , Docking score , Flavonol , PatchDock , polyphenols , Receptor-ligand complex