Computational Prediction of Olea europaea Compounds as Inhibitor of Main-Peptidase of SARS-CoV2

Rashid Saif, Ghafran Ali, Kanza Ashfaq, Saeeda Zia, Abdul Rasheed Qureshi


Background: In December 2019, Severe Acute Respiratory Syndrome Novel Coronavirus 2 (SARS-nCOV2) was identified as potential causative agent for COVID-19 in the Wuhan City of China. This disease spread around the whole globe, thus WHO declared it as a pandemic by March 11, 2020. Due to rapid mutation rate, lack of specific genomic knowledge and treatment modalities against this RNA based virus, world scientific community urges to work for vaccine production, treatments options and alternative remedies including eastern herbs as potential anti-viral agents.

Methods: Olea europaea (Olive) was found highly beneficial on the basis of its previous therapeutic applications. So, in the current study, its five different compounds (Catechin, Cynaroside, Elenolic Acid, Hydroxytyrosol, and Oleuropein) were chosen according to Lipinski physiochemical parameters, which were compared with already clinically used five anti-viral drugs (Ribavirin, Niclosamide, Nelfinavir, S-Nitroso-N-acetyl penicillamine, Chloroquine) against the Main-Peptidase (PDB ID:2GTB) of SARS-nCoV2 using Molecular Operating Environment (MOE) software.

Results: Among the chosen compounds of Olea europaea which were docked on the active site of Main-Peptidase, Oleuropein provide the best minimum binding energy of -8.3201kcal/mol followed by Cynaroside with -7.2121kcal/mol. These two energy complexes are considered to have better drug potential in this initial studies as compare to the already commercially used drug agents e.g. Chloroquine, Ribavirin, Niclosamide and S-Nitroso-N-acetyl Penicillamine having binding energy of -6.7168, -5.8171, -6.3361 and -5.4219kcal/mol respectively. Other three agents from olive were also docked to compare the binding energy of aforementioned clinically used drugs.

Conclusion: Oleuropein and Cynaroside are considered to be the most compelling compounds as a drug agent against coronavirus2 infection. Further, molecular dynamic simulations and in-vivo investigations are needed to endorse the current findings of these compounds as potential drugs.   

Keywords: Molecular Docking; SARS-nCoV2; 2 GTB; MOE software

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