Molecular docking: Potential Inhibitors of SARS CoV-2 (PLpro) papain-like protease
SARS-CoV-2 or COVID-19 pandemic have been rising continuously from the date of disease outbreak. Currently, there is no approved drugs and vaccine to treat this viral infection. In this scenario, there is a need to utilize the existing approved drugs to treat this disease. From this current molecular docking study started to test some of the drugs to know their inhibitory action on PLpro. Because, we know the essential role of PLpro in SARS-CoV-2 life-cycle.
Virtual Screening
PyRx is a Virtual Screening software for computational drug discovery that can be used to screen libraries of compounds against potential drug targets. Virtual molecular screening is used to dock small-molecule libraries to a macromolecule in order to find lead compounds with desired biological function. This in silico method is well known for its application in computer-aided drug design. PyRx is open-source software with an intuitive user interface that runs on all major computer operating systems.
This study suggests Notomycin and Coumermycin A1
for clinical and toxicological study to treat COVID-19 by inhibit SARS-CoV-2
papain-like protease (PLpro).
