In Silico Pharmacophore Study and Structural Optimization of Nafamostat Yield Potentially Novel Transmembrane Protease Serine 2 (TMPRSS2) Inhibitors Which Block the Entry of SARS-CoV-2 Virus into Human Cells

2020-05-21T10:06:51Z (GMT) by Bach Nguyen

The past 6 months since December 2019 were marked by the COVID-19 pandemic caused from the Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Due to the urgent state worldwide, many efforts have been directed on repurposing approved drugs to facilitate the discovery of effective therapies. In this work, I employ molecular docking (in silico) as an approach to study the intermolecular interactions between Nafamostat mesylate – an approved anticoagulant drug, and transmembrane serine protease 2 (TMPRSS2) which is crucial for coronaviruses to enter host cells. Furthermore, structural optimization of Nafamostat is performed using pharmacophoric approach which indicates some small molecules as potentially effective TMPRSS2 inhibitors and pharmaceutical candidates for COVID-19 pandemic.