Ionization States, Cellular Toxicity and Molecular Modeling Studies of Midazolam Complexed with Trimethyl-β-Cyclodextrin

Ionization States, Cellular Toxicity and Molecular Modeling Studies of Midazolam Complexed with Trimethyl-β-Cyclodextrin

We investigated the ionization profiles for open-ring (OR) and closed-ring (CR) forms of midazolam and drug-binding modes with heptakis-(2,3,6-tri-O-methyl)-β-cyclodextrin (trimethyl-β-cyclodextrin; TRIMEB) using molecular modeling techniques and quantum mechanics methods. The results indicated that...

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Bibliographic Details
Main Authors: Sergey Shityakov, Tamás Sohajda, István Puskás, Norbert Roewer, Carola Förster, Jens-Albert Broscheit
Format: Article
Language:English
Published: MDPI AG 2014-10-01
Series:Molecules
Subjects:
trimethyl-β-cyclodextrin
midazolam
transition state
molecular docking
Gibbs free energy of binding
quantum mechanics
free energy of solvation
torsional energy
Online Access:http://www.mdpi.com/1420-3049/19/10/16861

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