drug repurposing using molecular docking and dynamics to target the protein interaction between the SARS-CoV-2 S-glycoprotein and the ACE2 receptor.

The protein interaction between the viral surface S-glycoprotein and the host angiotensin converting enzyme-2 receptor (ACE2) is key to the virulent nature of SARS-CoV-2. The potential role that effective drug repurposing strategies may have to help stem the impact of future outbreaks has been brought to light in the recent COVID-19 pandemic. This study outlines a comprehensive approach towards drug discovery which aims to identify hit agents that can be suitably translated into a clinical setting.