Preprint Article Version 1 This version is not peer-reviewed

Cavity Closure of 2-Hydroxypropyl-β-cyclodextrin: Replica Exchange Molecular Dynamics Simulations

Version 1 : Received: 9 January 2019 / Approved: 10 January 2019 / Online: 10 January 2019 (11:43:44 CET)

How to cite: Kerdpol, K.; Kicuntod, J.; Wolschann, P.; Mori, S.; Rungnim, C.; Kunaseth, M.; Okumura, H.; Kungwan, N.; Rungrotmongkol, T. Cavity Closure of 2-Hydroxypropyl-β-cyclodextrin: Replica Exchange Molecular Dynamics Simulations. Preprints 2019, 2019010097 Kerdpol, K.; Kicuntod, J.; Wolschann, P.; Mori, S.; Rungnim, C.; Kunaseth, M.; Okumura, H.; Kungwan, N.; Rungrotmongkol, T. Cavity Closure of 2-Hydroxypropyl-β-cyclodextrin: Replica Exchange Molecular Dynamics Simulations. Preprints 2019, 2019010097

Abstract

2-Hydroxypropyl-β-cyclodextrin (HPβCD) has unique properties to enhance the stability and the solubility of low water-soluble compounds by inclusion complexation. Understanding of the structural properties of HPβCD and its derivatives based on the number of 2-hydroxypropyl (HP) substituents at the a-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 as 6-HPβCDs and 2,6-HPβCDs, respectively. The results show that glucose subunits in both 6-HPβCDs and 2,6-HPβCDs have lower chance to flip than in βCD. Also, HP groups are occasionally blocking the hydrophobic cavity of HPβCDs, thus hindering the drug inclusion. We found that HPβCDs with high number of HP-substitutions are more likely to be blocked, while HPβCDs with double-sided HP-substitution are even more probable to be 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, radius of gyration, circularity and cavity self-closure of the HPβCDs.

Subject Areas

2-Hydroxypropyl-β-cyclodextrin (HPβCD); Replica exchange molecular dynamics (REMD); Conformational change; Cavity self-closure

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