Discovery of Bile Acid Derivatives as Potent ACE2 Activators by Virtual Screening and Essential Dynamics
Bianca Fiorillo, Silvia Marchianò, Federica Moraca, Valentina Sepe, Adriana Carino, Pasquale Rapacciuolo, Michele Biagioli, Vittorio Limongelli, Angela Zampella, Bruno Catalanotti, Stefano Fiorucci · Journal of Chemical Information and Modeling · 2021
pharmacological assays with the newly identified compounds showing ACE2 activity comparable to that of DIZE, the most potent ACE2 activator known so far. Our work provides structural insight into ACE2/ligand-binding interaction useful for the design of compounds with therapeutic potential against SARS-CoV-2 infection, inflammation, and other ACE2-related diseases.