Hydration Properties of α-, β-, and γ-Cyclodextrins from Molecular Dynamics Simulations.

Summary

Atomistic molecular dynamics (MD) simulations of Î±-, Î²-, and Î³-cyclodextrins (ACD, BCD, and GCD) in aqueous solutions have been performed. Detailed analyses were carried out to compare the microscopic properties of water confined within the cavities of these macromolecules and in the hydration layers around them. It is noticed that reduced tetrahedral ordering of water in and around the CD molecules are associated with their restricted motions. Interestingly, unlike the translational motions, the rotational motions of cavity water molecules are found to be highly dependent on cavity dimensions. Additionally, it is found that severely hindered rotational motion of cavity water molecules is the origin of drastically restricted structural relaxation of hydrogen bonds involving those water molecules. It is demonstrated that the geometrical constraints within the cavities of the CD molecules enhance the rate of reformation of broken hydrogen bonds, thereby resulting in rapid establishment of the breaking and reformation equilibria for hydrogen bonds involving cavity water molecules.

Affiliation

Molecular Modeling Laboratory, Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302, India.

Journal Details

Name: The journal of physical chemistry. B
ISSN: 1520-5207
Pages: 6347-57

MESH Definitions

Cyclodextrins

A homologous group of cyclic GLUCANS consisting of alpha-1,4 bound glucose units obtained by the action of cyclodextrin glucanotransferase on starch or similar substrates. The enzyme is produced by certain species of Bacillus. Cyclodextrins form inclusion complexes with a wide variety of substances.

Molecular Dynamics Simulation

A computer simulation developed to study the motion of molecules over a period of time.

Drug Design

The molecular designing of drugs for specific purposes (such as DNA-binding, enzyme inhibition, anti-cancer efficacy, etc.) based on knowledge of molecular properties such as activity of functional groups, molecular geometry, and electronic structure, and also on information cataloged on analogous molecules. Drug design is generally computer-assisted molecular modeling and does not include pharmacokinetics, dosage analysis, or drug administration analysis.

Molecular Mimicry

The process in which structural properties of an introduced molecule imitate or simulate molecules of the host. Direct mimicry of a molecule enables a viral protein to bind directly to a normal substrate as a substitute for the homologous normal ligand. Immunologic molecular mimicry generally refers to what can be described as antigenic mimicry and is defined by the properties of ANTIBODIES raised against various facets of EPITOPES on the viral protein. (From Immunology Letters 1991 May;28(2):91-9)

Models, Molecular

Models used experimentally or theoretically to study molecular shape, electronic properties, or interactions; includes analogous molecules, computer-generated graphics, and mechanical structures.

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