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

Abstract

Geraniin is a polyphenolic compound first isolated from Geranium thunbergii. The major protease (M^pro), namely 3 C-like protease (3CL^pro), 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^pro of SARS-CoV-2 using the computational biology strategy. In this work, we studied the anti-coronavirus effect of geraniin in vitro and its potential inhibitory mode against the 3CL^pro 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^pro of SARS-CoV-2. Geraniin showed a strong inhibitory activity on coronavirus and may be a potential inhibitor of SARS-CoV-2 3CL^pro.

Graphical Abstract

Keywords:

• Geraniin；HCoV-OC43 coronavirus；Main protease (M^pro/3CL^pro)； Molecular docking and simulation；SARS-CoV-2

Disclosure statement

The authors declare no conflict of interest.

Additional information

Funding

This work was partly supported by a Natural Science Foundation of China grant (82141208).