Synthesis, spectroscopic and molecular docking studies of imidazolium and pyridinium based ionic liquids with HSA as potential antimicrobial agents

• DOI: 10.1016/j.molstruc.2017.02.079
• Publication Date: 2017-02-23T20:29:41Z
• Authors: Maria M. Trush; Ivan V. Semenyuta; Sergey I. Vdovenko; Sergiy P. Rogalsky; Evgeniya O. Lobko; Larisa O. Metelytsia
• Keywords: Human serum albumin; Docking (animal); Pyridinium Compounds

Abstract The interaction between human serum albumin (HSA) and synthesized imidazolium and pyridinium based ionic liquids (ILs), as good potential microbial growth inhibitors, was investigated by spectroscopic techniques combined with molecular docking analysis. All compounds were significant active against the tested bacterial and fungal strains. FT-IR spectroscopy indicated that the interaction of HSA with ILs generates considerable changes in protein secondary structure. The results of the molecular docking study showed that the studied ILs are able to firmly bind in the subdomain IIA of HSA with almost equal binding affinity (about −6.23 kcal/mol). Investigated HSA–ILs complex binds through hydrogen bonding or/and cation-π interactions. This study provides a better understanding of the binding of imidazolium and pyridinium based ILs to HSA and opens the way for their further biological and pharmaceutical investigations as candidates with antimicrobial properties.