Tóm tắt:

The unprecedented challenge posed by the COVID-19 pandemic, driven by SARS-CoV-2, has emerged as a global threat. In response, a limited array of therapeutics has been approved for the prevention and treatment of SARS-CoV-2 infection. The main protease (Mpro) of SARS-CoV-2 has been a significant target for drug development efforts because of its crucial role in the viral replication process. This study is to investigate the efficacy of Ensitrelvir and its derivatives in inhibiting the mechanism of the Mpro target of SAR-CoV-2. Docking simulation and molecular dynamic simulation (SMD) techniques were employed for this purpose.