چکیده

The COVID-19 pandemic caused by the severe acute respiratory syndrome coronavirus 2, which has been spread around the world quickly. The SARS-CoV-2 S protein recognizes ACE2 receptor on the host cell and initiates virus-host cell membrane fusion, which is essential for viral infection. ACE2 is a type I trans-membrane glycoprotein that is widely expressed in the lungs, heart, testis and kidneys. Natural products have been historically used to treat respiratory infection, so there is arising voice calling for the repurposing of natural products for COVID-19 treatment. Natural products are low-cost and easily available to treat infected patients, in the present emergent situation. Molecular docking is a useful tool for describing binding affinities and molecular interactions and is an effective drug discovery approach to screen and explore potentially active compounds. The molecular docking between the potent antiviral compounds, including Curcumin, Hesperidin, Quercetin and lutein with ACE2 was studied using Schrodinger software. ACE2 had a favorable interaction with the mentioned compounds during molecular docking simulation. The binding energy (ΔG) of Curcumin, Hesperidine, Quercetin and lutein interaction with ACE2 was respectively calculated -4.64, - 7.15, - 6.51, - 5.24 kcal/mol. Hydroxy-chloroquine inhibits the entrance of 2019-nCoV into cells by blocking the ACE2 on the surface of virus and is considered as reference to assess the binding affinity of the potential compounds. The binding energy (ΔG) of hydroxyl-chloroquine interaction with ACE2 was calculated –7.52 kcal/mol. Based on the results; the hesperidin compound has a binding energy close to hydroxy-chloroquine and can be considered for further experimental validation as a potential drug compound to treat COVID-19 infection.

کليدواژه ها

Angiotensin-Converting Enzyme 2, SARS-CoV-2, Molecular docking, Schrodinger software

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, 1400 , بررسی برهمکنش مولکول های طبیعی گیاه با پروتئین ACE2 , نخستین همایش بین المللی و سومین همایش ملی ریاضیات زیستی