Breaking the Biofilm Barrier: An in-silico therapeutic approach against Vibrio cholerae using metabolites of Erigeron breviscapus

The biomolecules present in Erigeron breviscapus are bestowed with many properties. The current study explores the antibiofilm activity of these bioactive compounds against Vibrio cholerae by examining their binding affinities with three significant biofilm-forming proteins, i.e., sugar-binding proteins Bap1 (Biofilm-Associated Protein 1) and RbmC, and adhesion protein RbmA. The structures of these receptor proteins and 31 phytochemicals were derived from open-source databases, prepared and then subjected to molecular docking analysis. Their binding energies were examined, and the phytochemicals showing lesser energy than resveratrol, the positive control, were selected for ADMET (absorption, distribution, metabolism, excretion, and toxicity) studies. The analysis of their interaction profiles followed this. The short-listed phytochemicals included apigenin, eriodictyol, and naringenin. Finally, the stability and dynamic behaviour of the protein-ligand complexes were confirmed by employing molecular dynamics (MD) simulation studies. The results suggested that the plant Erigeron breviscapus can be a potential antibiofilm agent in controlling the infections of Vibrio cholerae , and can be explored to a greater extent in the field of phytopharmacology.