ArticleMolecules (Basel, Switzerland)2018
Theoretical Study of the β-Cyclodextrin Inclusion Complex Formation of Eugenol in Water.
Article in Molecules (Basel, Switzerland), 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 11 papers.
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Who cites it
11 citing papers in PubMed, 22 citations in OpenAlex.
- Advances in Nanotechnological Strategies for Preserving and Authenticating Bioactive Compounds in Extra Virgin Olive Oil: Nano-Enabled Stabilization, Sensing, and Circular Valorization.Foods (Basel, Switzerland) · 2026Review
- Computational Investigation of 4‑Nitrophenol Inclusion Complexes with α‑, β‑, and γ‑Cyclodextrins.ACS omega · 2026Article
- The Characterization and Antioxidant and Erythroprotective Effects of β-Carotene Complexed in β-Cyclodextrin.International journal of molecular sciences · 2025Article
- Encapsulation of menthol by cyclodextrins-comparison between experiments and molecular simulations.Current research in food science · 2025Article
- Theoretical Investigations on Free Energy of Binding Cilostazol with Different Cyclodextrins as Complex for Selective PDE3 Inhibition.Molecules (Basel, Switzerland) · 2024Article
- Improving Lurasidone Hydrochloride's Solubility and Stability by Higher-Order Complex Formation with Hydroxypropyl-β-cyclodextrin.Pharmaceutics · 2023Article
- Aurisin A Complexed with 2,6-Di-International journal of molecular sciences · 2022Article
- Host-Guest Inclusion Complexes of Natural Products and Nanosystems: Applications in the Development of Repellents.Molecules (Basel, Switzerland) · 2022Review
- Assessment of host-guest molecular encapsulation of eugenol using β-cyclodextrin.Frontiers in chemistry · 2022Article
- Chiral Capillary Electrokinetic Chromatography: Principle and Applications, Detection and Identification, Design of Experiment, and Exploration of Chiral Recognition Using Molecular Modeling.Molecules (Basel, Switzerland) · 2021Review
- Molecular Simulation of the Separation of Isoleucine Enantiomers by β-Cyclodextrin.Molecules (Basel, Switzerland) · 2019Article
Corrections and comments
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Authors and funding
1 author at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The interaction between eugenol and β-cyclodextrin in the presence of water is studied by molecular mechanics and dynamics simulations. A force field model is used in molecular mechanics to determine the interaction energy and the complex configuration at the absolute minimum. The van der Waals term is the main contribution to the total energy, and so directly determines the configuration of the inclusion complex. The formation of inclusion complexes is simulated by molecular dynamics, in which their configurations are deduced from the position probability density that represents the preferred location and orientation of the guest in the simulation. When eugenol approaches from the rims of β-cyclodextrin, it tends to enter the cavity, remain inside for a short period and then exit from it. The guest tends to include the phenyl ring inside the cavity in the most probable configurations. Two inclusion complex configurations are proposed, each with the hydroxyl and methoxyl groups pointing towards one different rim of β-cyclodextrin. The initial guest orientation is the main factor determining these configurations. The model presented in this study reproduces the experimental findings on inclusion complex formation and proposes two possible complex configurations, one previously suggested by different authors.
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Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.