Molecular docking of major secondary metabolites of Pteris vittata L. against OmpA protein

Pteris vittata L. known for its rich repertoire of secondary metabolites has exhibited promising bioactive properties in various pharmacological studies. OmpA protein plays the key role in pathogenicity of several Gram-negative bacteria particularly Klebsiella pneumoniae thereby initiating the powerful inflammatory response. We screened a diverse library of secondary metabolites isolated from the fern using computational techniques to determine their binding affinities and interactions with the OmpA protein of Klebsiella pneumoniae, a crucial biological target. We examined a broad library of secondary metabolites that were extracted from the fern. In the present study 50 ligands were molecularly docked against the OmpA receptor protein (PDB ID: 7RJJ) of Klebsiella pneumoniae, and 9 of these molecules demonstrated good binding scores. Pteris vittata L. can thereby provide an alternative natural solution to the side effects of synthetic antibiotics to combat this multidrug-resistant bacteria.