Experimental and COSMO-RS theoretical exploration of rutin formulations in natural deep eutectic solvents: Solubility, stability, antioxidant activity, and bioaccessibility

Popović, Boris M.; Uka, Denis; Alioui, Oualid; Pavlović, Ružica Ždero; Benguerba, Yacine

doi:10.1016/j.molliq.2022.119266

Cited by 33 publications

(3 citation statements)

References 49 publications

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“…In recent years, NADESs have been extensively used for the extraction of biocompounds, phenolics, anthocyanins, natural colorants, alkaloids, etc., from various sources. [12][13][14][15] Besides them being proved to be favourable solvents for green extractions, NADESs have demonstrated improvement in the solubility, 16,17 stability, [18][19][20] or bioavailability 21,22 of targeted compounds. Higher solubility of phytochemicals in eutectic systems, together with the stabilizing effect of NADESs, could be explained by strong hydrogen bonding or dipole-dipole interactions between solutes and solvent molecules ( phytochemicals and NADESs).…”

Section: Introductionmentioning

confidence: 99%

Potential application of green extracts rich in phenolics for innovative functional foods: natural deep eutectic solvents as media for isolation of biocompounds from berries

Lazović,

Jović,

Petrović

et al. 2024

Food Funct.

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Section: Introductionmentioning

confidence: 99%

Potential application of green extracts rich in phenolics for innovative functional foods: natural deep eutectic solvents as media for isolation of biocompounds from berries

Lazović,

Jović,

Petrović

et al. 2024

Food Funct.

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“…There is considerable evidence of the successful application of this method to a wide range of chemical problems. Some reported examples include solubility modeling of rutin in natural deep eutectic solvents (NADES), 9 halogenated hydrocarbons in ionic liquids 10 or cellulose in ionic liquids. 11 Notably, according to a recent report by Klajmon,12 the COSMO-RS model is generally significantly more accurate for modeling the solubility of various pharmaceuticals in conventional solvents compared to the popular perturbed-chain statistical associating fluid theory (PC-SAFT) method.…”

Section: Introductionmentioning

confidence: 99%

Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach

Piotr,

Maciej,

Tomasz

2024

Polim. Med.

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Background. Solubility is a fundamental physicochemical property of active pharmaceutical ingredients. The optimization of a dissolution medium aims not only to increase solubility and other aspects are to be included such as environmental impact, toxicity degree, availability, and costs. Obtaining comprehensive solubility characteristics of chemical compounds is a non-trivial and demanding process. Therefore, support from theoretical approaches is of practical importance.Objectives. This study aims to examine the accuracy of the reference solubility approach in the case of sulfanilamide dissolution in a variety of binary solvents. This pharmaceutically active substance has been extensively studied, and a substantial amount of solubility data is available. Unfortunately, using this set of data directly for theoretical modeling is impeded by noticeable inconsistencies in the published solubility data. Hence, this aspect is addressed by data curation using theoretical and experimental confirmations. Materials and methods.In the experimental part of our study, the popular shake-flask method combined with ultraviolet (UV) spectrophotometric measurements was applied for solubility determination. The computational phase utilized the conductor-like screening model for real solvents (COSMO-RS) approach.Results. The analysis of the results of solubility calculations for sulfonamide in binary solvents revealed abnormally high error values for acetone-ethyl acetate mixtures, which were further confirmed with experimental measurements. Additional confirmation was obtained by extending the solubility measurements to a series of homologous acetate esters. Conclusions.Our study addresses the crucial issue of coherence of solubility data used for many theoretical inquiries, including parameter fitting of semi-empirical models, in-depth thermodynamic interpretations and application of machine learning protocols. The effectiveness of the proposed methodology for dataset curation was demonstrated for sulfanilamide solubility in binary mixtures. This approach enabled not only the formulation of a consistent dataset of sulfanilamide solubility binary solvent mixtures, but also its implementation as a qualitative tool guiding rationale solvent selection for experimental solubility screening.

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“…These conditions may close the drugs potency to the production of dosage form in the pharmaceutical industry. Thus, improving the solubility and dissolution especially for oral administration is one of particular challenges ( Saha and Mishra, 2020 , Popović et al, 2022 ). Various approaches have been castoff to improve the aqueous solubility of such drugs.…”

Section: Introductionmentioning

confidence: 99%

A lyophilized surfactant-based rutin formulation with improved physical characteristics and dissolution for oral delivery

Yusuf¹,

Savitri²,

Primaharinastiti³

et al. 2023

Saudi Pharmaceutical Journal

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Experimental and COSMO-RS theoretical exploration of rutin formulations in natural deep eutectic solvents: Solubility, stability, antioxidant activity, and bioaccessibility

Cited by 33 publications

References 49 publications

Potential application of green extracts rich in phenolics for innovative functional foods: natural deep eutectic solvents as media for isolation of biocompounds from berries

Potential application of green extracts rich in phenolics for innovative functional foods: natural deep eutectic solvents as media for isolation of biocompounds from berries

Predicting sulfanilamide solubility in the binary mixtures using a reference solvent approach

A lyophilized surfactant-based rutin formulation with improved physical characteristics and dissolution for oral delivery

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