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Deactivation of SARS-CoV-2 via Shielding of Spike Glycoprotein Using Carbon Quantum Dots: Bioinformatic Perspective

1
Department of Chemistry, University of Toronto, 80 St. George Street, Toronto, ON M5S 3H6, Canada
2
Toxicology Research Center, Medical Basic Sciences Research Institute, Ahvaz Jundishapur University of Medical Sciences, Ahvaz 6135733184, Iran
3
Department of Biology, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz 6135733184, Iran
4
Department of Chemistry, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz 6135733184, Iran
*
Author to whom correspondence should be addressed.
Academic Editor: Jorddy Cruz
Received: 17 June 2021 / Revised: 5 July 2021 / Accepted: 8 July 2021 / Published: 13 July 2021
The interaction of the spike (S) glycoprotein of SARS-CoV-2 with angiotensin-converting enzyme 2 (ACE2) correlates with increased virus transmissibility and disease severity in humans. Two strategies may be considered for preventive or treatment purposes: the blockage of the ACE2 receptors or the shielding of receptor-binding domains (RBD) in the Sprotein of COVID-19, as well as the S2 cleavage site that is used by the furin enzyme of the host cells in the late phase of virus activation. Herein, the interaction of carbon quantum dots (CQDs) with the Sprotein of SARS-CoV-2 was investigated using molecular docking and molecular dynamics. CQD molecules were optimized by the HF/3-21G level of theory; the probable interactions between the CQDs with Sprotein were studied by blind docking mode, considering the Sprotein as the receptor and CQDs as ligands. Ethanol, folic acid, Favipiravir, two kinds of functionalized triangular hexagonal graphene, and four kinds of functionalized CQDs were studied on a comparative basis. The results show that OH and amine-functionalized CQDs tend to interact with three branches of Sprotein, especially RBD. The fact that they can block the S2 cleavage site leads to their potential use as a therapeutic agent. View Full-Text
Keywords: COVID-19; spike shielding; molecular docking; carbon quantum dot COVID-19; spike shielding; molecular docking; carbon quantum dot
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MDPI and ACS Style

Ramezani, Z.; Dayer, M.R.; Noorizadeh, S.; Thompson, M. Deactivation of SARS-CoV-2 via Shielding of Spike Glycoprotein Using Carbon Quantum Dots: Bioinformatic Perspective. COVID 2021, 1, 120-129. https://0-doi-org.brum.beds.ac.uk/10.3390/covid1010011

AMA Style

Ramezani Z, Dayer MR, Noorizadeh S, Thompson M. Deactivation of SARS-CoV-2 via Shielding of Spike Glycoprotein Using Carbon Quantum Dots: Bioinformatic Perspective. COVID. 2021; 1(1):120-129. https://0-doi-org.brum.beds.ac.uk/10.3390/covid1010011

Chicago/Turabian Style

Ramezani, Zahra, Mohammad R. Dayer, Siamak Noorizadeh, and Michael Thompson. 2021. "Deactivation of SARS-CoV-2 via Shielding of Spike Glycoprotein Using Carbon Quantum Dots: Bioinformatic Perspective" COVID 1, no. 1: 120-129. https://0-doi-org.brum.beds.ac.uk/10.3390/covid1010011

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