THE COMPUTATIONAL INVESTIGATION OF SIXTEEN ANTIVIRAL DRUGS AGAINST MAIN PROTEASE (MPRO) AND SPIKE PROTEASE (SPRO) OF SARS-COV-2

In this research, the fourteen commonly used antiviral drugs were investigated through computational tools against CoV-19 or SARS-2, as well two small bioactive molecules from cannabis plant, Tetrahydrocannabinol (THC) and Cannabinol (CBN). Thus, these selelcted for molecular docking main protein (5r7y) spike (6xs6) of coronavirus. It was illustrated that binding energies Mpro Pimodivir, Baloxavir Marboxil, Lopinavir, Baricitinib, Remdesivir, THC, Darunavir, Galidesivir, Nitazoxanide, CBN, Ritonavir, Penciclovir, Ribavirin, Favipiravir, Umifenovir, Chloroquine -8.6, -7.7, -7.6, -7.5, -7.3, -6.8, -6.6, -6.5, -6.3, -6.2, -6.0, -5.7 -5.4 kcal/mol, respectively, which could be supported good micropathogens, where it -9.8, -6.9, -7.1, -7.4, -5.8, -5.9, -5.7, -5.6 Spro. Among these, Pimodivir is a best-bonded molecule with Spro in view score. Secondly, ligand interaction accounted required corona virus consisting weak H bonding, hydrophobic bond Van dar Waal interaction. For justification docking, dynamics calculated top six scored root mean square deviation (RMSD) fluctuation (RMSF) showed both protein. Additionally, chemical hardness softness have calculated, lowest value has found sample 06 13 around 0.24. The HOMO-LUMO gap different all, but obtained 01. Finally, pharmacokinetics Lipisinki rule all had satisfied rule. using admetsar online data base, absorption, distribution, metabolism, excretion toxicity calculated.