Targeting the SARS-CoV-2 main protease enzyme (Mpro) via druglike inhibitors as potential treatment of COVID-19.

COVID-19 is a disease that is caused by sever acute respiratory syndrome coronavirus 2 (SARS-CoV-2) and it has been declared as a pandemic by the World Health Organization (WHO) in March 2020. It is widely believed that vaccination would not be enough to fully control the situation and hence finding new therapies seems to be a priority worldwide. Thus, the aim of this study is to target the main protease (Mpro) enzyme of the SARS-CoV-2 virus that plays an essential role in the infectious process. Structure-based drug design approaches will be utilized in this project as the crystal structure of the target enzyme has been already revealed in March 2019. Consequently, millions of ligands will be virtually screened against the target enzyme via using advanced computational methods such as docking, pharmacophore modelling and MD simulations. Consequently, compounds showing favorable binding energies and binding patterns to the protease enzyme will be tested experimentally for their inhibition activity. These potential inhibitors can act as a starting point for further studies to pave way for the discovery of new antiviral drugs for SARS-CoV-2.