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

The interaction of the spike (S) glycoprotein SARS-CoV-2 with angiotensin-converting enzyme 2 (ACE2) correlates increased virus transmissibility and disease severity in humans. Two strategies may be considered for preventive or treatment purposes: blockage ACE2 receptors shielding receptor-binding domains (RBD) Sprotein COVID-19, as well S2 cleavage site that is used by furin host cells late phase activation. Herein, carbon quantum dots (CQDs) was investigated using molecular docking dynamics. CQD molecules were optimized HF/3-21G level theory; probable interactions between CQDs studied blind mode, considering receptor ligands. Ethanol, folic acid, Favipiravir, two kinds functionalized triangular hexagonal graphene, four on a comparative basis. results show OH amine-functionalized tend to interact three branches Sprotein, especially RBD. fact they can block leads their potential use therapeutic agent.