Cytoxicity, Hammett acidity and CO2 solubility of AMPS-based organic salts: A comparative analysis of experimental and computational tools

Abstract

The antibacterial assay and Brönsted acidities of seven protic ILs bearing 1-ethyl-3-methyl imidazolium ([emim]), 1-butyl-3-methyl imidazolium ([bmim]), 1-benzyl-3-methyl imidazolium ([bnmim]), 1-butyl-1methyl pyrrolidinium ([bmpyr]), N -butyl pyridinium ([bpyn]), morpholinium ([mrph]) and (vinylbenzyl)trimethylammonium ([vbn]), as cation sources paired with 2-acrylamido-2- methyl-1-propanesulfonate ([AMPS]) anion were investigated. Escherichia coli E149 (EC), Aeromonas hydrophilla A97 (AH) and Staphlylococcus aureus S244 (SA) were used for toxicity determination of prepared ILs. Molecular docking studies were carried out for confirmation of binding interactions of molecules with the target complex. A good correlation was observed between experimental and theoretical results. The Hammett acidity functions of studied ILs were calculated from Hammett equation. Moreover, COSMO-RS computational study was done to study the cationic structural variations in studied ILs on the interaction of ILs with CO 2 . The current work offers a thoughtful understanding of acidity, toxicity and CO 2 sorption of AMPS-based ILs to unfold the routes for their further synthetic, biological and environmental applications as promising applicants with multidimensional properties. • Seven AMPS-based ILs with imidazolium, pyrrolidinium, pyridinium, morpholinium and ammonium-based cations were synthesized • Antibacterial assay and molecular docking studies of synthesized ILs were carried out and both were in good correlation • The Hammett acidity functions of studied ILs were calculated from Hammett method. • COSMO-RS computational study was done to study the cationic structural variations in studied ILs on the interaction of ILs with CO 2 . • The current work offers a thoughtful understanding of acidity, toxicity and CO 2 sorption of AMPS-based ILs