ArticleInternational journal of molecular sciences2024
Different Drug Mobilities in Hydrophobic Cavities of Host-Guest Complexes between β-Cyclodextrin and 5-Fluorouracil at Different Stoichiometries: A Molecular Dynamics Study in Water.
Article in International journal of molecular sciences, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- pH-responsive sodium alginate/CMCS/CMCNa composite hydrogel beads for sustained delivery of 5-fluorouracil-β-cyclodextrin inclusion complexes.RSC advances · 2026Article
- DNA as Drug Carrier: A Hydrophobic β-Cyclodextrin Channel in a Supramolecular Structure.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Enhancement of the solubility of 5-fluorouracil through encapsulation within β-cyclodextrin to control fibroblast growth in glaucoma surgery.RSC advances · 2025Article
- Cyclodextrins as Multifunctional Platforms in Drug Delivery and Beyond: Structural Features, Functional Applications, and Future Trends.Molecules (Basel, Switzerland) · 2025Review
- Encapsulation of Vecuronium and Rocuronium by Sugammadex Investigated by Surface-Enhanced Raman Spectroscopy.Molecules (Basel, Switzerland) · 2025Article
Corrections and comments
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Authors and funding
4 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Cyclodextrins (CDs) are cyclic oligosaccharides able to form noncovalent water-soluble complexes useful in many different applications for the solubilization, delivery, and greater bioavailability of hydrophobic drugs. The complexation of 5-fluorouracil (5-FU) with natural or synthetic cyclodextrins permits the solubilization of this poorly soluble anticancer drug. In this theoretical work, the complexes between β-CD and 5-FU are investigated using molecular mechanics (MM) and molecular dynamics (MD) simulations in water. The inclusion complexes are formed thanks to the favorable intermolecular interactions between β-CD and 5-FU. Both 1:1 and 1:2 β-CD/5-FU stoichiometries are investigated, providing insight into their interaction geometries and stability over time in water. In the 1:2 β-CD/5-FU complexes, the intermolecular interactions affect the drug's mobility, suggesting a two-step release mechanism: a fast release for the more exposed and hydrated drug molecule, with greater freedom of movement near the β-CD rims, and a slow one for the less-hydrated and well-encapsulated and confined drug. MD simulations study the intermolecular interactions between drugs and specific carriers at the atomistic level, suggesting a possible release mechanism and highlighting the role of the impact of the drug concentration on the kinetics process in water. A comparison with experimental data in the literature provides further insights.
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