Surface-active ionic liquid based deep eutectic solvents for antibacterial activity through experimental and computational approaches

Microbial infection has received a lot of attention in recent decades as a hazardous and challenging clinical impact. In this context, we present a strategy based on deep eutectic solvents to explore these unmet medical needs. This study investigated the antibacterial activity of the prepared deep eutectic solvent against Gram-negative and Gram-positive bacterial strains. The prepared solvents were characterized via different techniques including FTIR and NMR. Acidity evaluated using 4-nitroaniline showed [BMIM][HSO₄]:Gly to be more acidic (H₀ = 2.095) than [BMIM][HSO₄]:EG (H₀ = 2.387). Agar well diffusion assay revealed that both deep eutectic solvents had antibacterial activity against Escherichia coli , Pseudomonas aeruginosa , Klebsiella pneumoniae , Staphylococcus aureus . The minimum inhibitory concentration was between (37.15–39.27) mg/mL for both deep eutectic solvents, except for Staphylococcus aureus in [BMIM][HSO₄]:EG which showed a relatively higher MIC (74.19 mg/mL). The minimum bactericidal concentration values varied by strain, with [BMIM][HSO₄]:EG showing stronger bactericidal action against Pseudomonas aeruginosa . [BMIM][HSO₄]:EG and [BMIM][HSO₄]:Gly demonstrated a promising thermal resilience, moderate acidity, photocatalytic degradation capacity, and broad-spectrum antibacterial activity. Their multifunctional properties suggest strong potential application in pharmaceutical technologies. DFT calculations was also conducted to evaluate the structural and electronic properties of the prepared solvents. The binding affinities of the solvents with bacterial protein targets was evaluated via molecular docking.