Theoretical studies of phytochemicals with feline infectious peritonitis virus proteins: a search for novel antivirals

Abstract

Feline Infectious Peritonitis Virus (FIPV) is a highly lethal pathogen affecting cats worldwide. Developing effective antiviral treatments is crucial for managing this disease. This study investigates the potential of flavonoids to act as antiviral agents and allosteric modulators against the FIPV spike protein using molecular docking simulations. Thirteen flavonoids were docked against the FIPV spike protein (PDB ID: 6JX7) in both ligand-free (cleaned) and ligand-bound (uncleaned) states to assess their binding affinities and potential allosteric effects. The docking results revealed that all tested flavonoids exhibited strong binding affinities, with docking scores ranging from -7.9 to -9.6 kcal/mol in the cleaned receptor state. Notably, Hesperidin, Morin, Hesperetin, and Quercetin maintained or even improved their binding affinities in the presence of native ligands, suggesting their potential as allosteric modulators. Comparative analysis of the binding modes in the cleaned and uncleaned receptor states further supports the allosteric modulator potential of Morin, Hesperetin, and Hesperidin. These findings highlight the promising role of flavonoids as antiviral agents and allosteric modulators targeting the FIPV spike protein. Further experimental validation and optimization of these compounds could lead to the development of effective treatments for feline infectious peritonitis. This study provides valuable insights into the application of flavonoids in the management of viral diseases and contributes to the ongoing efforts in antiviral drug discovery.