Extended-spectrum β - lactamase inhibitory potential of <i>Dichrocephala integrifolia</i>: an <i>in vitro</i> and computational studies

Extended-spectrum β-lactamases (ESBL) producing enterobacteriales are a major global health concern since they often result in the ineffectiveness of empirical antibiotic therapy with β-lactams. This study aims to identify potential medicinal plants that can inhibit β-lactamase and subsequently enhance the activity of the β-lactams against resistant bacterial strains. A synergistic study of <i>Dichrocephala integrifolia</i> extract exhibited good synergistic activity against a CTX-M-producing organism, which was confirmed using an agar-based diffusion bioassay method. Further validation was done by Molecular docking in which, the phytocompound Propanamide, N-[4-(4-chlorophenyl)-2-thiazolyl]-3-(1-pyrrolidinyl)-/NSC339591, obtained from the GC-MS study showed a good binding affinity with favourable hydrogen bond interactions with the active sites of CTX-M-14. This phytocompound was further selected for a Molecular Dynamic Simulation (MD) study with CTX-M-14, where the complex exhibited good stability and maintained a consistent conformation throughout the simulation. NSC339591 cleared the drug-likeness filters.