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Beilstein J. Org. Chem. 2015, 11, 2306–2317, doi:10.3762/bjoc.11.251
Graphical Abstract
Figure 1: Schematic views of a) β-CD and b) α-mangostin (α-MGS) geometries.
Figure 2: Solubility of α-mangostin as a function of ethanol concentration for different β-CD concentrations.
Figure 3: Solubility of α-mangostin as a function of β-CD for different ethanol concentrations.
Figure 4: RMSD plots of β-CD (grey) and α-MGS (black) for the five systems with different ethanol percentages....
Figure 5: Displacement of the A–C rings of α-MGS with respect to the β-CD center of gravity for five systems ...
Figure 6: Radial distribution functions (RDF) of (a–d) ethanol, and (e–h) water molecules around the oxygen a...
Figure 7: Snapshots of solvation around heteroatoms of α-MGS/β-CD for systems containing 5% and 60% v/v ethan...
Beilstein J. Org. Chem. 2014, 10, 2789–2799, doi:10.3762/bjoc.10.296
Figure 1: Chemical structure of fisetin with the definition of the A- and B-rings (chromone and phenyl subuni...
Figure 2: (A) Chemical structure of β-CD and (B) its truncated cone shape.
Figure 3: Docked structures of the four possible inclusion complexes between fisetin and β-CD, where their pe...
Figure 4: RMSD plots of all atoms in inclusion complex (black), β-CD (dark grey) and fisetin (light grey) for...
Figure 5: Distance between the centers of gravity of each fisetin ring (A/B) and β-CD along the simulation ti...
Figure 6: Radial distribution function (RDF) of oxygen atom of water molecules around the heteroatoms of fise...
Figure 7: Comparison between QM and MM energies (∆EQM and ∆EMM) per the same set of 100 MD snapshots in the t...