Docking Prediction Of Memantine Binding In The Domain Bound To The Spike Protein Receptor In SARS-CoV-۲

Background: The SARS-CoV-۲ virus (COVID-۱۹), which causes an acute respiratory syndrome, has been able to multiply and stabilize itself worldwide with its extensive mutations. The virus binds to the human ACE۲ receptor via the RBD spike protein. Memantine is one of the Adamantane family members, and in addition to its therapeutic roles against neurological disorders, it also has antiviral properties. This study aimed to predict the pharmacological effect of Memantine in preventing or reducing the severity of COVID-۱۹. Methods: In this study, the binding energy and interaction of Memantine with spike SARS-CoV-۲ protein were investigated by the molecular docking method. In this regard, with the help of AutoDock Vina software, the binding energy between the ligand atoms and the receptor was investigated. Results: Molecular docking results showed that Memantine could interact and bind to the SARS-CoV-۲ spike RBD (-۶.۳ kcal.mol-۱) amino acids Glu۴۷۱, Ser۴۶۹, and Lys۴۵۸. So it can prevent SARS-CoV-۲ spike protein interaction and binding to ACE۲ as its receptor. The results obtained in this study indicate the potential usage of Memantine in preventing COVID-۱۹. Conclusion: The molecular docking results that examine the interaction of the drug Memantine and the spike receptor of the SARS-CoV-۲ virus release the desired binding energy of -۶.۳ kcal per mole. It confirms the antiviral effect of Memantine against the SARS-CoV-۲ virus. Considering the observed preventive potential of Memantine against covid-۱۹, the use of Adamantane derivatives is supposed to be effective in preventing this disease. The results of this study can be applied as a national protocol to people at risk of COVID-۱۹ and to help the medical staff.

کلیدواژه ها:

SARS-CoV-۲ ، COVID-۱۹ ، ACE۲ ، RBD ، Memantine ، AutoDock Vina