Document Type : Original Article
Authors
1
Department of Chemistry, College of Education, University of Al-Qadisiyah, Iraq
2
Ministry of Education, General Directorate for Education in Al-Qadisiyah, Iraq
3
Department of Microbiology, Faculty of Microbiology, Islamic Azad University, Ahar Branch, Ahar, Iran
Abstract
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.
Graphical Abstract
Highlights
- Spike glycoproteins, main protease (Mpro), and RNA-dependent RNA polymerase (RdRp) can be main targets for treatment of COVID-19.
- Quercetin as a bioactive agent can bind in the active sites of the S-glycoprotein receptor of SARS-CoV-2.
- Quercetin with a TPSA value of 131.36 Å2 has permeation and good absorption.
- Eye irritation, skin sensitization, and drug-induced liver injury of quercetin may be mitigated by the encapsulation of quercetin in specific nanomaterials.
- More investigations are needed to improve formulations of quercetin as an effective antiviral medication.
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