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Ionic Crystal Structures

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Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
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Cyclohexane does not exist in a planar form due to the high angle and torsional strain it would experience in the planar structure. Instead, it adopts non-planar chair and boat conformations.
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An oxygen-based nucleophile, like water, can undergo addition reactions with aldehydes and ketones. The reaction leads to the formation of hydrates, also referred to as 1,1-diols or geminal diols.
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This lesson discusses the stability of substituted cyclohexanes with a focus on energies of various conformers and the effect of 1,3-diaxial interactions.
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The chair conformation is the most stable form of cyclohexane due to the absence of angle and torsional strain. The absence of angle strain is a result of cyclohexane’s bond angle being very close to the ideal tetrahedral bond angle of 109.5° in its chair conformer. Similarly, the torsional strain is also absent owing to the perfectly staggered arrangement of bonds.
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Transport Properties of Ibuprofen Encapsulated in Cyclodextrin Nanosponge Hydrogels: A Proton HR-MAS NMR Spectroscopy Study
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Molecular View into the Cyclodextrin Cavity: Structure and Hydration.

Avilasha A Sandilya1, Upendra Natarajan2, M Hamsa Priya1

  • 1Department of Biotechnology, Bhupat and Jyoti Mehta School of Biosciences, Indian Institute of Technology Madras, Chennai 600036, India.

ACS Omega
|October 19, 2020
PubMed
Summary
This summary is machine-generated.

Atomistic simulations reveal cyclodextrins (CDs) have an hourglass-shaped cavity, impacting α-glucose conformation. This explains CD-drug complexation via enthalpic hydrophobic association.

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Area of Science:

  • Supramolecular Chemistry
  • Computational Chemistry
  • Biophysical Chemistry

Background:

  • Cyclodextrins (CDs) are widely used host molecules.
  • Understanding the internal structure and dynamics of CDs is crucial for their applications.
  • Previous studies have not fully elucidated the conformational behavior of CDs and their interactions with water at an atomic level.

Purpose of the Study:

  • To investigate the atomistic structure and dynamics of native cyclodextrins in water.
  • To understand the conformational changes of α-glucose units within CDs.
  • To characterize the behavior of water molecules inside the CD cavity and its implications for drug complexation.

Main Methods:

  • Atomistic molecular dynamics simulations of native cyclodextrins in water.
  • Development of a novel geometry-based technique for identifying water molecules in the CD cavity.
  • Comparison of computational findings with experimental Nuclear Magnetic Resonance (NMR) data and Density Functional Theory (DFT) studies.

Main Results:

  • The inner cavity of cyclodextrins exhibits a conical hourglass shape due to inward glycosidic oxygen protrusion.
  • Conformations of α-glucose units within CDs differ significantly from free α-glucose.
  • Water molecules in the CD cavity form fewer hydrogen bonds and exhibit increased orientational freedom compared to bulk water.
  • Computed water occupancies align well with experimental and DFT results.

Conclusions:

  • The study provides the first computational mapping of conformational changes in CDs to their hydrogen bonding capacity.
  • The unique water dynamics within the CD cavity suggest an enthalpically driven hydrophobic association mechanism for CD-drug complexation.
  • These findings offer new insights into the molecular basis of cyclodextrin-based drug delivery systems.