A series of long-chain imidazolium-based ionic liquids (ILs) 1-dodecyl-3-methylimidazolium chloride (1), 1,3-bis(octyloxycarbonylmethyl)imidazolium chloride (2) and 1-dodecyloxycarbonylmethyl-3-methyloxycarbonylmethylimidazolium chloride (3), were synthesized and evaluated as antimicrobials against a wide range of bacteria and fungi. Toxicological risks of selected compounds were assessed using the biomodels of various organizational and functional levels. All compounds demonstrated significant antibacterial and antifungal activity. The toxicity results indicate that ILs containing an ester functional group in the alkyl side chain exhibited much lower toxicity to D. magna and acetylcholinesterase inhibition than ILs with long alkyl chain without polar substituents, while toxicity toward Danio rerio was on a par. The HSA-binding properties of ILs have been investigated by FT-IR spectroscopy technique and the evidences have suggested that the test compounds could induce the protein unfolding and changes in the secondary structure of HSA. The docking studies were carried out to provide structural insights of the ILs–HSA-binding interactions. The docked compounds exhibit a high binding affinity to HSA and the hydrogen bonding, hydrophobic and electrostatic interactions played a major role in the process. ILs 2 and 3 may be perspective for further investigation as potential low-toxic biocides with high antimicrobial activity against reference and clinical multidrug-resistant strains.

一系列长链咪唑鎓的离子液体（离子液体）1-十二烷基-3-甲基咪唑鎓氯化物（1），1,3-双（octyloxycarbonylmethyl）咪唑鎓氯化物（2）和1- dodecyloxycarbonylmethyl -3- methyloxycarbonylmethylimidazolium酰氯（3）被合成并评估为对多种细菌和真菌的抗菌剂。使用各种组织和功能水平的生物模型评估了所选化合物的毒理学风险。所有化合物均显示出显着的抗菌和抗真菌活性。毒性结果表明，在烷基侧链中含有酯官能团的IL对D. magna的毒性低得多。与对乙酰胆碱酯酶的抑制作用相比，具有长烷基链且无极性取代基的ILs对丹尼奥雷里奥的毒性与之相当。ILs的HSA结合特性已通过FT-IR光谱技术进行了研究，证据表明受试化合物可以诱导蛋白的解折叠和HSA二级结构的变化。进行了对接研究，以提供ILs-HSA结合相互作用的结构见解。对接的化合物对HSA具有很高的结合亲和力，并且氢键，疏水和静电相互作用在该过程中起主要作用。IL 2和3 可能是进一步研究的前景，因为潜在的低毒杀生物剂对参考菌株和临床耐多药菌株具有较高的抗菌活性。