ArticleAnalytical and bioanalytical chemistry2025
Microextraction of steroidal hormones from urine samples using natural deep eutectic solvents: insights into chemical interactions using molecular dynamics simulations.
Article in Analytical and bioanalytical chemistry, 2025. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 1 paper.
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Who cites it
1 citing paper in PubMed.
- Green and Emerging Microextraction Strategies for Bioanalytical Determination of Hormones: Trends, Challenges, and Applications.Molecules (Basel, Switzerland) · 2025Review
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4 authors.
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Abstract
Natural deep eutectic solvents (NADES) are gaining significant attention in analytical chemistry due to attractive physico-chemical properties associated with sustainable aspects. They have been successfully evaluated in different fields, and applications in sample preparation have increased in the last years. However, there is a limited knowledge related to chemical interactions and mechanism of intermolecular action with specific analytes. In this regard, for the first time, this study exploited a computational investigation using molecular dynamics (MD) predictions combined with experimental data for the extraction/determination of steroidal hormones (estriol, β-estradiol, and estrone) in urine samples using NADES. The ultrasound-assisted liquid-liquid microextraction (UALLME) approach followed by high-performance liquid chromatography with diode array detection (HPLC-DAD) was employed using menthol:decanoic acid as extraction solvent. Experimental parameters were optimized through multivariate strategies, with the best conditions consisting of 3 min of extraction, 150 μL of NADES, and 3 mL of sample (tenfold diluted). According to molecular dynamics predictions confirmed by experimental data, a molar ratio that permitted the highest efficiency consisted of menthol:decanoic acid 2:1 v/v. Importantly, computational simulations revealed that van der Waals interactions were the most significant contributor to the interaction energy of analytes-NADES. Using the optimized conditions, limits of detection (LOD) ranged from 3 and 8 μg L
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