COSMO-RS-guided design of arginine–ionic liquid systems with predicted antibacterial potential for food preservation

Mohd Noor, Najihah and Elgharbawy, Amal A.M. and Khan, Huma Warsi and Mohd Salleh, Hamzah and Hashim, Yumi Zuhanis Has-Yun and Darmawan, Noviyan and Hizaddin, Hanee Farzana (2026) COSMO-RS-guided design of arginine–ionic liquid systems with predicted antibacterial potential for food preservation. ChemistrySelect, 11 (19). pp. 1-10. ISSN 2365-6549 E-ISSN 2365-6549

	PDF - Published Version Restricted to Registered users only Download (1MB) | Request a copy
Preview	PDF - Supplemental Material Download (143kB) | Preview
Preview	PDF - Supplemental Material Download (317kB) | Preview

Abstract

Food preservation is essential for maintaining product quality, safety, and shelf life. Ionic liquids (ILs) have emerged as promising alternatives to traditional preservatives due to their tunable physicochemical properties, allowing compatibility with diverse food matrices without compromising flavor, texture, or nutritional value. However, identifying IL systems that balance antimicrobial efficacy and food quality remains challenging. Computational screening using COSMO-RS offers a predictive approach to evaluate IL-solute interactions without extensive experimental trials. In this study, 40 ILs were systematically assessed for their interactions with L-Arginine (Arg). Tetramethylammonium [TeMA] and Triethylammonium [TEA] cations exhibited reduced steric hindrance, promoting stronger association with Arg. Among the anions, carbonate (CO 3 2 − ) and acetate (OAc− )formed strong hydrogen bonding networks with Arg. The ILs [TEA][CO 3 2 − ] and [TeMA][CO3 2 − ] showed the strongest affinity toward bacterial cell wall components, including N-Acetylmuramic acid (MurNAc), N-Acetyl-D-glucosamine (GlcNAc), and N-Acetylneuraminic acid (NANA), suggesting disruption of the peptidoglycan layer. The effect of water content was evaluated across varying water mole fractions to simulate moisture-rich, spoilage-prone food matrices. At low to intermediate hydration levels, [TeMA][CO3 2 − ] showed greater resistance to hydration-induced Arg loss than [TEA][CO 3 2 − ], indicating better retention of antimicrobial functionality. These findings support the potential of IL-Arg systems as effective and safe next-generation food preservatives.

Item Type:	Article (Journal)
Subjects:	Q Science > QD Chemistry
Kulliyyahs/Centres/Divisions/Institutes (Can select more than one option. Press CONTROL button):	International Institute for Halal Research and Training (INHART)
Depositing User:	Ts. Dr AMAL ELGHARBAWY
Date Deposited:	26 Jun 2026 10:06
Last Modified:	26 Jun 2026 10:06
Queue Number:	2026-06-Q3699
URI:	http://irep.iium.edu.my/id/eprint/129327

Actions (login required)

View Item