Interaction of Epigallocatechin Gallate and Quercetin with Spike Glycoprotein (S-Glycoprotein) of SARS-CoV-2: In Silico Study
Mehran Alavi, M R Mozafari, Saba Ghaemi, Morahem Ashengroph, Fatemeh Hasanzadeh Davarani, Mohammadreza Mohammadabadi
Biomedicines, doi:10.3390/biomedicines10123074
Severe acute respiratory syndrome (SARS)-CoV-2 from the family Coronaviridae is the cause of the outbreak of severe pneumonia, known as coronavirus disease 2019 (COVID-19), which was first recognized in 2019. Various potential antiviral drugs have been presented to hinder SARS-CoV-2 or treat COVID-19 disease. Side effects of these drugs are among the main complicated issues for patients. Natural compounds, specifically primary and secondary herbal metabolites, may be considered as alternative options to provide therapeutic activity and reduce cytotoxicity. Phenolic materials such as epigallocatechin gallate (EGCG, polyphenol) and quercetin have shown antibacterial, antifungal, antiviral, anticancer, and anti-inflammatory effects in vitro and in vivo. Therefore, in this study, molecular docking was applied to measure the docking property of epigallocatechin gallate and quercetin towards the transmembrane spike (S) glycoprotein of SARS-CoV-2. Results of the present study showed Vina scores of −9.9 and −8.3 obtained for EGCG and quercetin by CB-Dock. In the case of EGCG, four hydrogen bonds of OG1, OD2, O3, and O13 atoms interacted with the Threonine (THR778) and Aspartic acid (ASP867) amino acids of the spike glycoprotein (6VSB). According to these results, epigallocatechin gallate and quercetin can be considered potent therapeutic compounds for addressing viral diseases.
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'abstract': '<jats:p>Severe acute respiratory syndrome (SARS)-CoV-2 from the family Coronaviridae is the '
'cause of the outbreak of severe pneumonia, known as coronavirus disease 2019 (COVID-19), '
'which was first recognized in 2019. Various potential antiviral drugs have been presented to '
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'complicated issues for patients. Natural compounds, specifically primary and secondary herbal '
'metabolites, may be considered as alternative options to provide therapeutic activity and '
'reduce cytotoxicity. Phenolic materials such as epigallocatechin gallate (EGCG, polyphenol) '
'and quercetin have shown antibacterial, antifungal, antiviral, anticancer, and '
'anti-inflammatory effects in vitro and in vivo. Therefore, in this study, molecular docking '
'was applied to measure the docking property of epigallocatechin gallate and quercetin towards '
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'Vina scores of −9.9 and −8.3 obtained for EGCG and quercetin by CB-Dock. In the case of EGCG, '
'four hydrogen bonds of OG1, OD2, O3, and O13 atoms interacted with the Threonine (THR778) and '
'Aspartic acid (ASP867) amino acids of the spike glycoprotein (6VSB). According to these '
'results, epigallocatechin gallate and quercetin can be considered potent therapeutic '
'compounds for addressing viral diseases.</jats:p>',
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