In Silico Efficacy of Oleic Acid, n-Hexanoic acid, and Epiglobulol Obtained from Conocarpus Lancifolius against Class D β-lactamases

Introduction: Antimicrobial resistance poses an escalating global challenge, compounded by the sluggish pace of new antibiotic discovery. Objectives: This study undertook an in silico analysis of phytochemicals derived from Conocarpus lancifolius, a local plant in the Jazan region of Saudi Arabia, to investigate potential antibacterial agents. Methods: The 3D crystallographic structure of OXA-48 was sourced from the RCSB protein databank (PDBID: 3HBR) and pre-processed. The Lib Dock algorithm facilitated the analysis of optimal binding orientations and potential interactions between compounds and the 3HBR. Results: The docking analysis outcome revealed Oleic acid as the most active compound and the binding mode exhibited that the -OH group of the terminal carboxylic acid moiety formed hydrogen bonds with Thr197 and Ala207, and the oxygen atom showed bonding with Lys116. Moreover, N-hexanoic acid also demonstrated promising binding interactions with the 3HBR, displaying hydrogen bond interactions with Lys208, Tyr211, and Ser70, along with hydrophobic alkyl interactions with Lys208 and Met115 at the protein's active sites. Unfavourable donor-donor and acceptor-acceptor bindings were also observed with Ser70 and Arg250 residues. Conclusions: The OXA-48 and NDM-1 predominate in countries of the Arabian Peninsula. Our findings suggest oleic acid as a promising candidate for combating OXA-48 β-lactamase, pending further assessment of its atomic structure via X-ray crystallography.