Role of the DPP4 Receptor in SARS-CoV Entry: Insights From Docking and Molecular Dynamics Simulations.

ABSTRACT: Protein-receptor interactions play a critical role in viral entry and pathogenesis. While ACE2 is the primary receptor for SARS-CoV, the role of DPP4 as potential coreceptor remains underexplored. This study investigates the binding mechanisms and dissociation dynamics of the SARS-CoV/DPP4, SARS-CoV/ACE2 and MERS-CoV/DPP4 complexes using molecular docking and molecular dynamics simulations. The SARS-CoV/DPP4 complex exhibited the highest free-energy barrier ( ΔF=6.77kBT ), suggesting significant stability despite being energetically unfavorable. In contrast, the MERS-CoV/DPP4 complex, with the lowest free-energy barrier ( ΔF=2.17kBT ), was the most likely to form and the least resistant to dissociation. The SARS-CoV/ACE2 complex demonstrated the highest Qbound , reflecting well-organized i

SUBMITTER: Carvalho PPD 

PROVIDER: S-EPMC12594196 | biostudies-literature | 2025 Dec

REPOSITORIES: biostudies-literature