Abstract
2-Hydroxypropyl-β-cyclodextrin (HPβCD) has unique properties to enhance the stability and the solubility of low water-soluble compounds by inclusion complexation. An understanding of the structural properties of HPβCD and its derivatives, based on the number of 2-hydroxypropyl (HP) substituents at the α-d-glucopyranose subunits is rather important. In this work, replica exchange molecular dynamics simulations were performed to investigate the conformational changes of single- and double-sided HP-substitution, called 6-HPβCDs and 2,6-HPβCDs, respectively. The results show that the glucose subunits in both 6-HPβCDs and 2,6-HPβCDs have a lower chance of flipping than in βCD. Also, HP groups occasionally block the hydrophobic cavity of HPβCDs, thus hindering drug inclusion. We found that HPβCDs with a high number of HP-substitutions are more likely to be blocked, while HPβCDs with double-sided HP-substitutions have an even higher probability of being blocked. Overall, 6-HPβCDs with three and four HP-substitutions are highlighted as the most suitable structures for guest encapsulation, based on our conformational analyses, such as structural distortion, the radius of gyration, circularity, and cavity self-closure of the HPβCDs.
Highlights
For the single-sided HP-substitution (Figure 2a), the HP groups were substituted with substitutions
The contour graphs give the values of the distance probability, where the denoted darkest blue color represents the lowest free energy
The results show that the average radius of gyration (R g) trends to increase when adding more
Summary
1. Introduction (CDs) are cyclic oligosaccharides, which received much attention in various. Cyclodextrins technical Cyclodextrins applications, due to are theircyclic unique properties. Inwhich the pharmaceutical are widely (CDs) oligosaccharides, received muchindustry, attention they in various technical applications, due to their unique properties. They are widely used to improve the stability and the solubility of insoluble drugs in water or organic solvent–water usedby to molecular improve theencapsulation stability and the solubility of insoluble in water oroforganic solvent–water mixtures [1,2,3,4,5,6,7,8,9]. CDs with drugs strongly mixtures by molecular encapsulation. The ability of the encapsulation of CDs withofdrugs depends on the structural nature of the applied CDs. There are several different kinds
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