Energetic and thermodynamical aspects of the cyclodextrins-cannabidiol complex in aqueous solution: a molecular-dynamics study

Silva, A J da; Santos, E. S.

doi:10.1007/s00249-020-01463-8

Cited by 10 publications

(7 citation statements)

References 111 publications

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“…Besides, molecular dynamics and docking techniques were adopted to study the interaction energy and thermodynamic nature between CBD and different CDs, which further revealed inclusion mechanism theoretically. 16 To our knowledge, modified CDs have not been employed to improve the properties of CBD until now. Nevertheless, the previous researches mainly concentrated upon preparation, physicochemical properties, theoretical calculation, and activities of CBD/CD ICs, but paid little attention to the inclusion mechanism between CBD and CDs.…”

Section: Introductionmentioning

confidence: 99%

Cannabidiol/hydroxypropyl-β-cyclodextrin inclusion complex: structure analysis, release behavior, permeability, and bioactivity underin vitrodigestion

Zhao

wang

et al. 2022

New J. Chem.

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Section: Introductionmentioning

confidence: 99%

Cannabidiol/hydroxypropyl-β-cyclodextrin inclusion complex: structure analysis, release behavior, permeability, and bioactivity underin vitrodigestion

Zhao

wang

et al. 2022

New J. Chem.

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“…Since γ-CD has a larger cavity and higher solubility, its inclusion effect is much better than that of β-CD when the volume of the guest molecule is relatively large. Through molecular docking and dynamics simulations, da Silva and dos Santos 86 found that the binding effect of cannabidiol with γ-CD was significantly higher than that with β-CD. Presently, γ-CD derivatives have been less studied, and we believe that they will significantly impact the application of CDs.…”

Section: Applications Of Computation Methodologies In Studies Of Cd−g...mentioning

confidence: 99%

Computational Methods for the Interaction between Cyclodextrins and Natural Compounds: Technology, Benefits, Limitations, and Trends

Ding

Geng

et al. 2022

J. Agric. Food Chem.

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Cyclodextrins (CDs) have a hollow structure with a hydrophobic interior and hydrophilic exterior. Forming inclusion complexes with CDs will maximize the bioavailability of natural compounds and enable active components to be processed into functional foods, medicines, additives, and so forth. However, experimental methods cannot explain CD−guest binding at the atomic level. Different models have been recently developed to simulate the interaction between CDs and guests to study the binding conformation and analyze noncovalent forces. This review paper summarizes modeling methods of CD-natural compound complexes. The methods include quantitative structure−activity relationships, molecular docking, molecular dynamics simulations, and quantum-chemical calculations. The applications of these methods to enhance the solubility and bioactivities of guest molecules, assist material transportation, and promote compound extraction are also discussed. The purpose of this review is to explore interaction mechanisms of CDs and guests and to help expand new applications of CDs.

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“…Studies of the inclusion complexes of native CDs with CBD showed that the water solubility increased thanks to the formation of 1:1 (α-CD), 2:1 (β-CD) and 2:1 (γ-CD) host-guest inclusion complexes [ 126 ]. The energetic and thermodynamic aspects of the CBD-CD interaction in aqueous solution were deeply analysed and the authors observed that the degree of CBD-CD complexation at four temperatures values depended on the medium; it is weaker at increased temperatures, except for CBD-γ-CD whose complexation is practically insensitive to temperature changes, indicating that the γ-CD complex is more stable than the others [ 127 ].…”

Section: Pharmaceutical-grade Cannabinoid Formulationsmentioning

confidence: 99%

Cannabinoid Formulations and Delivery Systems: Current and Future Options to Treat Pain

Stella

Baratta

Pepa

et al. 2021

Drugs

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The field of Cannabis sativa L. research for medical purposes has been rapidly advancing in recent decades and a growing body of evidence suggests that phytocannabinoids are beneficial for a range of conditions. At the same time impressing development has been observed for formulations and delivery systems expanding the potential use of cannabinoids as an effective medical therapy. The objective of this review is to present the most recent results from pharmaceutical companies and research groups investigating methods to improve cannabinoid bioavailability and to clearly establish its therapeutic efficacy, dose ranges, safety and also improve the patient compliance. Particular focus is the application of cannabinoids in pain treatment, describing the principal cannabinoids employed, the most promising delivery systems for each administration routes and updating the clinical evaluations. To offer the reader a wider view, this review discusses the formulation starting from galenic preparation up to nanotechnology approaches, showing advantages, limits, requirements needed. Furthermore, the most recent clinical data and meta-analysis for cannabinoids used in different pain management are summarized, evaluating their real effectiveness, in order also to spare opioids and improve patients’ quality of life. Promising evidence for pain treatments and for other important pathologies are also reviewed as likely future directions for cannabinoids formulations.

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Energetic and thermodynamical aspects of the cyclodextrins-cannabidiol complex in aqueous solution: a molecular-dynamics study

Cited by 10 publications

References 111 publications

Cannabidiol/hydroxypropyl-β-cyclodextrin inclusion complex: structure analysis, release behavior, permeability, and bioactivity underin vitrodigestion

Cannabidiol/hydroxypropyl-β-cyclodextrin inclusion complex: structure analysis, release behavior, permeability, and bioactivity underin vitrodigestion

Computational Methods for the Interaction between Cyclodextrins and Natural Compounds: Technology, Benefits, Limitations, and Trends

Cannabinoid Formulations and Delivery Systems: Current and Future Options to Treat Pain

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