ArticleScientia pharmaceutica
Influence of Ethanol as a Co-Solvent in Cyclodextrin Inclusion Complexation: A Molecular Dynamics Study.
Article in Scientia pharmaceutica. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 6 papers.
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Who cites it
6 citing papers in PubMed, 20 citations in OpenAlex.
- Cannabidiol and Hydroxypropyl-β-Cyclodextrin for the Development of Deflated Spherical-Shaped Inhalable Powder.The AAPS journal · 2025Article
- In Search of the Most Stable Molecular Configuration of Heptakis(2,6-The journal of physical chemistry. B · 2021Article
- Cyclodextrin-Assisted Extraction Method as a Green Alternative to Increase the Isoflavone Yield fromPharmaceutics · 2021Article
- Article
- Article
- Effect of Cyclodextrin Types and Co-Solvent on Solubility of a Poorly Water Soluble Drug.Scientia pharmaceutica · 2016Article
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Authors and funding
4 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Molecular dynamics (MD) simulations were used to investigate the dynamics and host-guest interactions of the inclusion complexes between a potent anti-HIV agent, UC781, and three different types of cyclodextrins (CDs) including βCD, 2,6-dimethyl-βCD (MβCD), and 2-hydroxypropyl-βCD (HPβCD) in aqueous solution with ethanol (EtOH) as a co-solvent. The MD simulation results revealed that EtOH as the co-solvent and the type of cyclodextrin affected the inclusion complex formation. From this study, UC781/MβCD provided the most stable inclusion complex. The competition for the cavity of βCD between UC781 and EtOH and the ensuing occupation of βCD cavities by EtOH resulted in a weaker interaction between βCD and UC781. In HPβCD, a supramolecular complex of UC781-HPβCD-EtOH was formed. The EtOH could easily fill the residual void space of the interior of unoccupied HPβCD due to the movement of UC781. In MβCD, the strong hydrogen bond interactions between the UC781 amide group and the secondary hydroxyl groups of MβCD significantly stabilized the inclusion complex in the presence of EtOH.
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