Delivery of Alpha-Mangostin Using Cyclodextrins through a Biological Membrane: Molecular Dynamics Simulation
Abstract
:1. Introduction
2. Results and Discussion
2.1. Permeability of MGS, βCDs, and MGS/βCDs on the POPC Membrane
2.2. Intermolecular Interaction between CDs and MGS/CDs on the POPC Membrane
2.3. Interaction Energy
2.4. The PMF Calculation
3. Materials and Methods
3.1. System Preparation
3.2. The MD Simulations
3.3. Free Energy Profile
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Acknowledgments
Conflicts of Interest
References
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Sample Availability: Samples of the compounds are not available from the authors. |
Model | Name | Number of Molecules (MGS:CD:POPC) | Starting Distance (nm) a | Box size (nm × nm × nm) |
---|---|---|---|---|
I | A-MGS | 1:0:128 | 2.5 | 6.51 × 6.29 × 10.46 |
II | C-MGS | 1:0:128 | 2.5 | 6.60 × 6.37 × 10.23 |
III | βCD | 0:1:128 | 2.3 | 6.52 × 6.30 × 10.48 |
DMβCD | 0:1:128 | 2.3 | 6.51 × 6.28 × 10.52 | |
IV | A-MGS/βCD | 1:1:128 | 2.0 | 6.39 × 6.33 × 10.65 |
A-MGS/DMβCD | 1:1:128 | 2.0 | 6.52 × 6.33 × 10.47 | |
V | C-MGS/βCD | 1:1:128 | 2.0 | 6.48 × 6.23 × 10.61 |
C-MGS/DMβCD | 1:1:128 | 2.0 | 6.52 × 6.32 × 10.47 |
Model | # Windows | # Simulations | Equilibration (ns) | Sampling (ns) | Total (ns) |
---|---|---|---|---|---|
A-MGS | 61 | 1 | 10 | 20 | 1220 |
A-MGS/βCD | 56 | 3 | 10 | 20 | 1120 (× 3) |
A-MGS/DMβCD | 56 | 3 | 10 | 20 | 1120 (× 3) |
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Hotarat, W.; Nutho, B.; Wolschann, P.; Rungrotmongkol, T.; Hannongbua, S. Delivery of Alpha-Mangostin Using Cyclodextrins through a Biological Membrane: Molecular Dynamics Simulation. Molecules 2020, 25, 2532. https://doi.org/10.3390/molecules25112532
Hotarat W, Nutho B, Wolschann P, Rungrotmongkol T, Hannongbua S. Delivery of Alpha-Mangostin Using Cyclodextrins through a Biological Membrane: Molecular Dynamics Simulation. Molecules. 2020; 25(11):2532. https://doi.org/10.3390/molecules25112532
Chicago/Turabian StyleHotarat, Wiparat, Bodee Nutho, Peter Wolschann, Thanyada Rungrotmongkol, and Supot Hannongbua. 2020. "Delivery of Alpha-Mangostin Using Cyclodextrins through a Biological Membrane: Molecular Dynamics Simulation" Molecules 25, no. 11: 2532. https://doi.org/10.3390/molecules25112532