Antibacterial evaluation and molecular docking studies of azole modified curcumin metal complexes with toxicological and in silico analysis

Abstract

This study investigates the synthesis, antibacterial efficacy, and toxicological properties of azole-modified curcumin metal complexes, supported by molecular docking and in-silico analyses. Curcumin, a natural phenolic compound, was chemically functionalized with inorganic amines (hydroxylamine and hydrazine) to enhance its bioactivity and subsequently complexed with transition metal ions (Ag, Cu, Bi) to further augment its pharmacological potential. The antibacterial activity of these complexes was evaluated against Gram-positive (Staphylococcus aureus) and Gram-negative (Pseudomonas aeruginosa) strains, revealing significant inhibition. Among the synthesized complexes, CurHA-Cu exhibited the highest antibacterial potency, with strong binding affinities (− 279 kJ/mol against P. aeruginosa (PDB: 5H7Y) and − 274 kJ/mol against S. aureus (PDB: 3BCI), as confirmed by molecular docking. In-silico ADME/toxicity profiling demonstrated favorable drug-like properties, including high gastrointestinal absorption, moderate bioavailability (0.55), and manageable risks of immunotoxicity and hepatotoxicity. These findings reveal the potential of azole-modified curcumin-metal complexes as promising antibacterial agents, combining mechanistic specificity, efficacy, and a scalable synthesis approach.