Geraniin as a potential inhibitor of SARS-CoV-2 3CL.

Geraniin is a polyphenolic compound first isolated from . The major protease (M), namely 3 C-like protease (3CL), of coronaviruses is considered an attractive drug target as it is essential for the processing and maturation of viral polyproteins. Thus, our primary goal is to explore the efficiency of geraniin on 3CL of SARS-CoV-2 using the computational biology strategy. In this work, we studied the anti-coronavirus effect of geraniin and its potential inhibitory mode against the 3CL of SARS-CoV-2. We found that geraniin inhibited HCoV-OC43 coronavirus-infected cells during the attachment and penetration phases. Molecular docking and dynamics simulations exhibited that geraniin had a strong binding affinity and high stable binding to 3CL of SARS-CoV-2. Geraniin showed a strong inhibitory activity on coronavirus and may be a potential inhibitor of SARS-CoV-2 3CL.