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Final Draft_MH_Chemrxiv (17-11-2020).pdf (1.68 MB)

Molecular Docking of Olea europaea and Curcuma Longa Compounds as Potential Drug Agents for Targeting Main-Protease of SARS-nCoV2

submitted on 17.11.2020, 12:06 and posted on 18.11.2020, 04:34 by Rashid Saif, Muhammad Hassan Raza, Talha Rehman, Muhammad Osama Zafar, Saeeda Zia, Abdul Rasheed Qureshi

One of the main reasons of rapidly growing cases of COVID-19 pandemic is the unavailability of approved therapeutic agents. Therefore, it is urgently required to find out the best drug/vaccine by all means. Aim of the current study is to test the anti-viral drug potential of many of the available olive and turmeric compounds that can be used as potential inhibitors against one of the target proteins of SARS-nCoV2 named Main protease (Mpro/3clpro). Molecular docking of thirty olive and turmeric compounds with target protein was performed using Molecular Operating Environment (MOE) software to determine the best ligand-protein interaction energies. The structural information of the viral target protein M pro/3CL pro and ligands were taken from PDB and PubChem database respectively. Out of the thirty drug agents, 6 ligands do not follow the Lipinski rule of drug likeliness by violating two or more rules while remaining 24 obey the rules and included for the downstream analysis. Ten ligands from olive and four from turmeric gave the best lowest binding energies, which are Neuzhenide, Rutin, Demethyloleoeuropein, Oleuropein, Luteolin-7-rutinoside, Ligstroside, Verbascoside, Luteolin-7-glucoside, Cosmosin, Curcumin, Tetrehydrocurcumin, Luteolin-4'-o-glucoside, Demethoxycurcumin and Bidemethoxycurcumin with docking scores of -10.91, -9.49, -9.48, -9.21, -9.18, -8.72, -8.51, -7.68, -7.67, -7.65, -7.42, -7.25, -7.02 and - 6.77 kcal/mol respectively. Our predictions suggest that these ligands have the potential inhibitory effects of M pro of SARS-nCoV2, so, these herbal plants would be helpful in harnessing COVID-19 infection as home remedy with no serious known side effects. Further, in-silico MD simulations and in-vivo experimental studies are needed to validate the inhibitory properties of these compounds against the current and other target proteins in SARS-nCoV2.


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