The Molecular dynamics (MD) simulations of the interaction of Zevotrelvir with Mpros of Coronavirus.

The main protease (Mpro) of SARS-CoV-2 serves as a critical target for the development of antiviral drugs. The inhibitor Zevotrelvir exhibits potent activity against Mpro, yet its structural inhibitory mechanism remains to be further elucidated. This dataset underpins our study reporting the crystal structures of Zevotrelvir in complex with Mpro from SARS-CoV-2, MERS-CoV, and SARS-CoV, as well as four clinically relevant SARS-CoV-2 Mpro mutants (G15S, M49I, K90R, S144A). It also provides molecular dynamics (MD) simulation data to analyze the binding stability and intermolecular interactions between Zevotrelvir and these Mpro variants.