Molecular Docking study of COVID-۱۹ MPro with Secondary Metabolits of Ginkgo Biloba

Background and Aim: Due to the reported high ability of virulence of COVID_۱۹ in recent months, several studies have been conducted to discover and introduce COVID_۱۹ antiviral drugs. There is ample evidence that coronavirus also can cause fatal blood clots and hundreds of small obstructions in the lungs. Therefore, a drug that can both block the blood clot and inhibit the virus can be helpful. The results of many previous studies have shown that protease inhibitors, are plant compounds, especially terpenoids, therefore be very effective in controlling virus-induced infection. Ginkgo Biloba extract is a patented and well-defined mixture of active compounds extracted from Ginkgo biloba leaves. This extract contains two main groups of active compounds, flavonoids (۲۴%) and terpenoids (۶%). This plant contains ginkgolide B, which can inhibit platelet-activating factor that causes clots. The aim of this research is the bioinformatical study of COVID_۱۹ inhibition by secondary metabolits of Ginkgo biloba Methods: This is a descriptive-analytic study. In the present study , the structure of Ginkgo Biloba compounds and COVID_۱۹ protease was received from the databases PubChem and Protein Data Bank (PDB). After that, molecular docking was performed by MVD (molegro virtual docker) software. There are three basic tasks any docking procedure must accomplish: (۱) characterization of the binding site; (۲) positioning of the ligand into the binding site (orientation); and (۳) evaluating the interaction strength for a specific ligand-receptor complex (“scoring”).Results: The results are identified to have inhibitory activities against COVID-۱۹ protease. All the studied compounds had high binding energy with protease of coronavirus: Compound MolDock Score ginkgolide A -۱۱۱ ginkgolide B -۹۸ ginkgolide C -۱۰۱ ginkgolide J -۱۰۶ Bilobalide -۷۹Conclusion: Finally, with due attention to the high binding of compounds of Ginkgo Biloba with the active site of COVID_۱۹ MPro, we can conclude that this herb may be considered as effective coronavirus anti protease drug.

کلیدواژه ها:

Coronavirus ، Bioinformatic ، Terpenoid ، Plant Drug