Coronavirus causes the zoonotic disease Covid-19, which was declared in March 2020. There is currently no effective cure for the virus and virus-induced pneumonia. Nevertheless, the World Health Organization stated antiretroviral agents and chloroquine derivatives were used as medications or in combination with other drugs to treat Covid-19. Physicochemical and toxicity properties (ADMET) parameters determined ARVs and CQ derivatives using Swiss-ADME online software and pkCSM online software. X-ray crystallographic 3D structures of the main COVID-19 protease in complex with an inhibitor N3 (PDB code: 6LU7, resolution 2.16A0 complexed with a selective substance, crystallized) were downloaded from Protein Data Bank online. ChemDrawUltra8.0 was used to prepare the ligand and protein structures. The docking process, interactions and binding of protein ligands were performed and visualized using MolegroVirtual Docking tools (MVD). In general, the obtained mole docking scores are between -71.85 and –244.25 kcal/mol. The Hydrogen bond and steric interaction compared with Remdesivir, Favipiravir, Atazanavir, Darunavir, Cobicistat, Lopinavir, Ritonavir, Arbidol and Oseltamivir compounds. Hydroxychloroquine is more potent in comparison with Chloroquine. The active COVID-19 inhibitor N3 compounds of remdesivir, atazanavir, ritonavir, cobicistat and hydroxychloroquine fit well and also interact with active site residues that are essential for their biological activity. Therefore remdesivir, atazanavir, ritonavir, cobicistat and hydroxychloroquine compounds could be a COVID-19 inhibitor N3 of 6LU7 and might be used treatment of COVID-19 infections.
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