Exploring the binding process of an inhibitor to the SARS CoV-2’s main protease (M^pro)

The main protease protein is one of the basic functional proteins in the coronaviruses, and inhibiting it means eliminating the virus inside the host cell. So, we set out in this project to find a strong inhibitor of this protein from among a library of compounds with a unique stereoscopic shape (Atropisomers). After applying a number of computational and laboratory experiments, we identified one of the promising compounds, and by applying Gaussian accelerated simulations, we revealed the mechanism of association of this compound to the active site of M^pro.

Project details can be found in the following research paper:

https://www.sciencedirect.com/science/article/abs/pii/S0223523422005311

An illustrative video can be found here:

https://fb.watch/luM38DijJx/