Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding

Stiliyana Pereva, Valya Nikolova, Silvia Angelova, Tony Spassov and Todor Dudev
Beilstein J. Org. Chem. 2019, 15, 1592–1600. https://doi.org/10.3762/bjoc.15.163

Supporting Information

Supporting Information File 1: Additional data from DFT computations at the M062X/6-311++G(d,p)//M062X/6-31G(d,p) level of theory.
Format: PDF Size: 322.5 KB Download

Cite the Following Article

Water inside β-cyclodextrin cavity: amount, stability and mechanism of binding
Stiliyana Pereva, Valya Nikolova, Silvia Angelova, Tony Spassov and Todor Dudev
Beilstein J. Org. Chem. 2019, 15, 1592–1600. https://doi.org/10.3762/bjoc.15.163

How to Cite

Pereva, S.; Nikolova, V.; Angelova, S.; Spassov, T.; Dudev, T. Beilstein J. Org. Chem. 2019, 15, 1592–1600. doi:10.3762/bjoc.15.163

Download Citation

Citation data can be downloaded as file using the "Download" button or used for copy/paste from the text window below.
Citation data in RIS format can be imported by all major citation management software, including EndNote, ProCite, RefWorks, and Zotero.

Presentation Graphic

Picture with graphical abstract, title and authors for social media postings and presentations.
Format: PNG Size: 1.1 MB Download

Citations to This Article

Up to 20 of the most recent references are displayed here.

Scholarly Works

  • Napiórkowska, E.; Szeleszczuk, Ł. Conformational landscape of β-cyclodextrin: a computational resource for host–guest modeling in supramolecular systems. Journal of Computer-Aided Molecular Design 2025, 39. doi:10.1007/s10822-025-00694-1
  • Bakó, I.; Jicsinszky, L.; Pothoczki, S. Characterizing the aqueous environment around Cyclodextrins: State-of-the-art quantum chemical calculations and molecular dynamics simulations. Journal of Molecular Liquids 2025, 438, 128646. doi:10.1016/j.molliq.2025.128646
  • Pirvu, A. S.; Varut, R.-M.; Trasca, D.-M.; Stoica, G. A.; Radivojevic, K.; Carmen, S.; Arsenie, C. C.; Popescu, C. Cyclodextrins as Active Therapeutic Agents: Beyond Their Role as Excipients. Pharmaceuticals (Basel, Switzerland) 2025, 18, 1592. doi:10.3390/ph18101592
  • Velikova, K.; Dudev, T.; Sarafska, T.; Kukoc-Modun, L.; Kolev, S. D.; Spassov, T. Assessing the Stability of Polymer Inclusion Membranes: The Case of Aliquat 336-Based Membranes. Membranes 2025, 15, 309. doi:10.3390/membranes15100309
  • Ashrafi, B.; Heydari, R.; Rezaei, F.; Beiranvand, B.; Pajouhi, N.; Rashidipour, M.; Taherikalani, M.; Soroush, S. Investigating the release of active compounds and cytotoxicity of thymol/gallic acid/β-cyclodextrin bio-nanocomposite: a targeted strategy with the approach of disrupting the genes involved in the quorum sensing system and biofilm formation in P. aeruginosa (PAO1). Preparative biochemistry & biotechnology 2025, 1–17. doi:10.1080/10826068.2025.2563676
  • Pilipović, A.; Tepavčević, V.; Kumar, D.; Poša, M. Cyclodextrins, Surfactants and Their Inclusion Complexes. Molecules (Basel, Switzerland) 2025, 30, 3944. doi:10.3390/molecules30193944
  • de Fátima Silva Lago, A.; da Silva Maculan Fernandes, D.; Aparecida Braga, M.; da Silva, M. V.; Marcussi, S.; Pinto, L. M. A.; Scherrer Thomasi, S. Multicomponent synthesis of benzo[c]acridinones, physicochemical analysis of their inclusion complexes with cyclodextrins in the liquid state, and evaluation of the inhibition of enzymatic activity. New Journal of Chemistry 2025, 49, 15287–15297. doi:10.1039/d5nj02013a
  • Napiórkowska, E.; Szeleszczuk, Ł. Conformational landscape of β-cyclodextrin: A computational resource for host-guest modeling in supramolecular systems. Springer Science and Business Media LLC 2025. doi:10.21203/rs.3.rs-7258991/v1
  • Galante, M.; Quintanilla-Carvajal, M. X.; Calvo, N. L.; Mazzobre, F.; Boeris, V. Microencapsulation of yerba mate extract by spray-drying technique: Impact of polysaccharide mixtures on powder characteristics. Food Research International 2025, 221, 117237. doi:10.1016/j.foodres.2025.117237
  • Mora, A. K.; Bandyopadhyay, D.; Choudhury, N.; Singh, P. K. Ultrafast Two-Dimensional Infrared Spectroscopy and Molecular Dynamics Simulations Reveal Slow Water Dynamics in Sulfobutylether-β-Cyclodextrin. The journal of physical chemistry. B 2025, 129, 7686–7697. doi:10.1021/acs.jpcb.5c04390
  • Wang, Y.; Lan, L.; Kang, K.; Hu, X.; Ren, T. Mechanism of relative humidity-driven cinnamaldehyde from β-cyclodextrin inclusion complexes for antimicrobial packaging. Carbohydrate polymers 2025, 367, 124034. doi:10.1016/j.carbpol.2025.124034
  • Ienașcu, I. M. C.; Căta, A.; Lazăr, A. E.; Țolea, N. S.; Rusu, G.; Sfîrloagă, P.; Moşoarcă, C.; Chiș, A. A.; Morgovan, C.; Danciu, C.; Muntean, D.; Popescu, I.; Pop, R. Antimicrobial and Anti-Inflammatory Activity of N-(2-Bromo-phenyl)-2-hydroxy-benzamide Derivatives and Their Inclusion Complexes. Pharmaceutics 2025, 17, 869. doi:10.3390/pharmaceutics17070869
  • Khudaida, S. H.; Kfoury, M.; Liu, J.; Tiwikrama, A. H.; Fourmentin, S. A step forward in supramolecular green solvents characterization: Total vapor pressure determination. Journal of Molecular Liquids 2025, 427, 127377. doi:10.1016/j.molliq.2025.127377
  • Yari, A.; Rashnoo, S.; Yari, M. Second-order advantage to quantify uric acid and ascorbic acid in blood serum by β-cyclodextrin inclusion complexation. Computer methods in biomechanics and biomedical engineering 2025, 1–11. doi:10.1080/10255842.2025.2505650
  • Quaratesi, I.; Călinescu, I.; Chipurici, P.; Dumbravă, E.-G.; Cucos, A.; Zaki, M. Y.; La Manna, P.; Bercea, A.; Stan, M. S.; Michalik, S.; Pearce, C.; Odlyha, M.; Burca, G.; Badea, E. Ultrasound-assisted synthesis of β-cyclodextrin/hydroxyapatite composites as a green and safe additive for enhancing leather properties. Journal of Molecular Structure 2025, 1328, 141299. doi:10.1016/j.molstruc.2024.141299
  • Xu, S.; Wei, F.; Xu, X.; Wang, R.; Xu, X.; Fan, W.; Chai, G.; Zhang, Q.; Shi, Q. Encapsulation of menthol by cyclodextrins-comparison between experiments and molecular simulations. Current research in food science 2025, 10, 101021. doi:10.1016/j.crfs.2025.101021
  • Tong, X.; Wang, X.; Chen, Y.; Ma, M.; Li, Y.; Yang, X.; Chen, X.; Wang, Q.; Huang, Y. A strategy to reduce the bitterness of green tea extract: Preparation of cyclodextrin inclusion and assessment of its antioxidant activity and stability. Food research international (Ottawa, Ont.) 2025, 204, 115958. doi:10.1016/j.foodres.2025.115958
  • Angelova, S.; Pereva, S.; Dudev, T.; Spassov, T. Cyclodextrins' Internal Cavity Hydration: Insights from Theory and Experiment. Inorganics 2025, 13, 28. doi:10.3390/inorganics13010028
  • Rai, S.; Mukherjee, M.; Paul, B. K.; Mukherjee, S. Cyclodextrin Derivatives as Modulators for Enhanced Drug Delivery from Niosome Membrane: A Fluorescence Correlation Spectroscopy and Isothermal Titration Calorimetry Approach. Langmuir : the ACS journal of surfaces and colloids 2025, 41, 1601–1613. doi:10.1021/acs.langmuir.4c03400
  • Kelemen, M.; Albert, C.; András, C. D.; Salamon, R. V. Preliminary study of lavender-flavoured beer production methods. Acta Universitatis Sapientiae, Alimentaria 2025, 17, 120–135. doi:10.47745/ausal-2024-0007
Other Beilstein-Institut Open Science Activities