Exploring the influence of composition on physicochemical and biological properties of choline chloride-based deep eutectic solvents: An experimental and theoretical endorsement

IF 5.3 2区化学 Q2 CHEMISTRY, PHYSICAL

Journal of Molecular Liquids Pub Date : 2025-03-18 DOI:10.1016/j.molliq.2025.127419

Anil Kumar Jangir , Unnati Dani , Vineet Kumar Chaudhary

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引用次数: 0

Abstract

Deep Eutectic Solvents (DESs) are green, nontoxic, completely biodegradable, and are the proper alternatives to harmful Ionic Liquids (ILs). In this study, a series of six DESs comprising choline chloride (ChCl) as hydrogen bond acceptor (HBA) with urea (U) and ethylene glycol (EG) as hydrogen bond donors (HBDs) in varying molar ratios were prepared and their physicochemical and biological properties were analyzed comprehensively. A qualitative and quantitative investigation was made by measuring the physicochemical properties viz., Fourier transform infrared spectroscopy (FT-IR), thermogravimetric analysis (TGA), density (ρ), speed of sound (u), refractive index (

n_{D})

, electrical conductivity (κ), and viscosity (η) were fathomed to distinguish the molecular interaction. The impact of the varying molar ratio of prepared DESs was also perceived to enhance the solubility of the anticancer drug Quercetin (Que). Results showed that DES₆ exhibited maximum drug solubility (300 mg/mL) and the stability of the drug contributed to enhanced biological activity due to low viscosity (157.82 mPa.s). Moreover, the biological application viz., hemolysis assay of the DES + Que system and their antioxidant activities are thoroughly discussed. Collectively, DES + Que found to be compatible with human blood enables the system to neutralize oxidants effectively. The theoretical parameters such as optimizing global reactivity descriptors, 3D-MEP, and Mulliken charges results showed that the Que proton forms a hydrogen bond with the oxygen molecule of DES with a significant change in the bond length between DES and Que. The computed HOMO and LUMO energy values for the DES and DES + Que are −6.320, and 0.485 eV respectively which supports the non-covalent interaction. Overall, this work offers comprehensive physicochemical and biological experimental results with theoretical validation for the applications of green solvents.

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来源期刊

Journal of Molecular Liquids 化学-物理：原子、分子和化学物理

CiteScore

10.30

自引率

16.70%

发文量

2597

审稿时长

78 days

期刊介绍： The journal includes papers in the following areas: – Simple organic liquids and mixtures – Ionic liquids – Surfactant solutions (including micelles and vesicles) and liquid interfaces – Colloidal solutions and nanoparticles – Thermotropic and lyotropic liquid crystals – Ferrofluids – Water, aqueous solutions and other hydrogen-bonded liquids – Lubricants, polymer solutions and melts – Molten metals and salts – Phase transitions and critical phenomena in liquids and confined fluids – Self assembly in complex liquids.– Biomolecules in solution The emphasis is on the molecular (or microscopic) understanding of particular liquids or liquid systems, especially concerning structure, dynamics and intermolecular forces. The experimental techniques used may include: – Conventional spectroscopy (mid-IR and far-IR, Raman, NMR, etc.) – Non-linear optics and time resolved spectroscopy (psec, fsec, asec, ISRS, etc.) – Light scattering (Rayleigh, Brillouin, PCS, etc.) – Dielectric relaxation – X-ray and neutron scattering and diffraction. Experimental studies, computer simulations (MD or MC) and analytical theory will be considered for publication; papers just reporting experimental results that do not contribute to the understanding of the fundamentals of molecular and ionic liquids will not be accepted. Only papers of a non-routine nature and advancing the field will be considered for publication.