Sandilya, Avilasha A.; Natarajan, Upendra; Priya, M. Hamsa published the artcile< Molecular View into the Cyclodextrin Cavity: Structure and Hydration>, Related Products of 492-62-6, the main research area is cyclodextrin cavity hydration.
We find, through atomistic mol. dynamics simulation of native cyclodextrins (CDs) in water, that although the outer surface of a CD appears like a truncated cone, the inner cavity resembles a conical hourglass because of the inward protrusion of the glycosidic oxygens. Furthermore, the conformations of the constituent α-glucose mols. are found to differ significantly from a free monomeric α-glucose mol. This is the first computational study that maps the conformational change to the preferential hydrogen bond donating capacity of one of the secondary hydroxyl groups of CD, in consensus with an NMR experiment We have developed a simple and novel geometry-based technique to identify water mols. occupying the nonspherical CD cavity, and the computed water occupancies are in close agreement with the exptl. and d. functional theory studies. Our anal. reveals that a water mol. in CD cavity loses out about two hydrogen bonds and remains energetically frustrated but possesses higher orientational degree of freedom compared to bulk water. In the context of CD-drug complexation, these imply a nonclassical, i.e., enthalpically driven hydrophobic association of a drug in CD cavity.
ACS Omega published new progress about Binding energy. 492-62-6 belongs to class alcohols-buliding-blocks, and the molecular formula is C6H12O6, Related Products of 492-62-6.
Referemce:
Alcohol – Wikipedia,
Alcohols – Chemistry LibreTexts