Molecular Insights into β-Cyclodextrin-Based Supramolecular Deep Eutectic Solvent Formation and Its Interactions with Curcumin
9 affiliations
- 1Department of Natural Sciences, Astana International University, Astana 010000, Kazakhstan
- 2National Laboratory Astana, Nazarbayev University, Astana 010000, Kazakhstan
- 3Department of Chemistry, L.N. Gumilyov Eurasian National University, Astana 010000, Kazakhstan
- 4Department of Chemistry, Nazarbayev University, Astana 010000, Kazakhstan
- 5Department of General and Biological Chemistry, National Medical University Named After Toregeldy Sharmanov, Astana 010000, Kazakhstan
- 6School of Intelligent Systems, Astana IT University, EXPO C1, Mangilik El 55/11, Astana 010000, Kazakhstan
- 7Department of Pharmaceutical and Toxicological Chemistry, Asfendiyarov Kazakh National Medical University, Almaty 050012, Kazakhstan
- 8Department of Chemistry and Technology of Organic Substances, Natural Compounds and Polymers, Al-Farabi Kazakh National University, Almaty 050000, Kazakhstan
- 9Institute of Solid State Physics, University of Latvia, LV-1063 Riga, Latvia
Abstract
This study investigates the molecular organization and interaction behavior of curcumin in a choline chloride (ChCl):glycerol (Gly):β-cyclodextrin (βCD) supramolecular deep eutectic solvent (supraDES) using classical all-atom molecular dynamics (MD) simulations. The formation of the βCD-containing supraDES and its interactions with curcumin were analyzed mainly using molecular snapshots, radial distribution functions (RDFs), hydrogen bond analysis, interaction energies, density profiles, and root-mean-square deviation (RMSD). Regarding supraDES formation, molecular structure, RDF, hydrogen bond, and interaction energy analyses revealed that the incorporation of βCD modifies the local coordination environment of the DES components. Upon curcumin addition, a correlation between curcumin and βCD was observed, indicating a preferential association between curcumin and the supramolecular host, as revealed by the analysis of classical all-atom MD simulation outputs. Future studies should combine MD simulations with experimental investigations and enhanced free-energy calculations to further elucidate the host–guest binding mechanisms and assess the potential of βCD-based supraDESs for curcumin solubilization and delivery.
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BibTeX
@article{nurgaliyeva2026molecular,
title = {{Molecular Insights into β-Cyclodextrin-Based Supramolecular Deep Eutectic Solvent Formation and Its Interactions with Curcumin}},
author = {Damen Nurgaliyeva and Mirat Karibayev and Galiya Baisalova and Anuar Aldongarov and Aitkazy Kaisha and Zhaksylyk Suiindik and Aizhan Zeinuldina and Yerbolat Kalpakov and Sarzhan Sharipova and Kulzada Bazhykova and Sergei Piskunov},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31213844},
url = {https://www.mdpi.com/1420-3049/31/21/3844},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Molecular Insights into β-Cyclodextrin-Based Supramolecular Deep Eutectic Solvent Formation and Its Interactions with Curcumin
AU - Damen Nurgaliyeva
AU - Mirat Karibayev
AU - Galiya Baisalova
AU - Anuar Aldongarov
AU - Aitkazy Kaisha
AU - Zhaksylyk Suiindik
AU - Aizhan Zeinuldina
AU - Yerbolat Kalpakov
AU - Sarzhan Sharipova
AU - Kulzada Bazhykova
AU - Sergei Piskunov
PY - 2026
DA - 2026/10/25
JO - Molecules
DO - 10.3390/molecules31213844
UR - https://www.mdpi.com/1420-3049/31/21/3844
AB - This study investigates the molecular organization and interaction behavior of curcumin in a choline chloride (ChCl):glycerol (Gly):β-cyclodextrin (βCD) supramolecular deep eutectic solvent (supraDES) using classical all-atom molecular dynamics (MD) simulations. The formation of the βCD-containing supraDES and its interactions with curcumin were analyzed mainly using molecular snapshots, radial distribution functions (RDFs), hydrogen bond analysis, interaction energies, density profiles, and root-mean-square deviation (RMSD). Regarding supraDES formation, molecular structure, RDF, hydrogen bond, and interaction energy analyses revealed that the incorporation of βCD modifies the local coordination environment of the DES components. Upon curcumin addition, a correlation between curcumin and βCD was observed, indicating a preferential association between curcumin and the supramolecular host, as revealed by the analysis of classical all-atom MD simulation outputs. Future studies should combine MD simulations with experimental investigations and enhanced free-energy calculations to further elucidate the host–guest binding mechanisms and assess the potential of βCD-based supraDESs for curcumin solubilization and delivery.
SN - 1420-3049
ER -