An inclusion complex of β-Cyclodextrin-L-Phenylalanine : 1H NMR and molecular docking studies

Sompornpisut, Pornthep, Deechalao, Nutsima and Vongsvivut, Jitraporn 2002, An inclusion complex of β-Cyclodextrin-L-Phenylalanine : 1H NMR and molecular docking studies, ScienceAsia, vol. 28, no. 3, pp. 263-270, doi: 10.2306/scienceasia1513-1874.2002.28.263.

Attached Files
Name Description MIMEType Size Downloads

Title An inclusion complex of β-Cyclodextrin-L-Phenylalanine : 1H NMR and molecular docking studies
Author(s) Sompornpisut, Pornthep
Deechalao, Nutsima
Vongsvivut, Jitraporn
Journal name ScienceAsia
Volume number 28
Issue number 3
Start page 263
End page 270
Total pages 8
Publisher Science Society of Thailand under the Patronage of His Majesty the King
Place of publication Bangkok, Thailand
Publication date 2002-09
ISSN 1513-1874
Keyword(s) β-cyclodextrin
inclusion complex
molecular docking
Summary An inclusion host-guest complex between β-cyclodextrin (β-CD) and L-phenylalanine (LPhe) was investigated using 1H nuclear magnetic resonance spectroscopy and molecular docking techniques. 1H chemical shift changes of β-CD were used to calculate the stability constant (Kstb) of the complex. On the basis of the Hildebrand-Benesi method, the Kstb of the 1:1 complex in D2O solution at 300 K, pD 7.6 was of 25.5 M-1, implying a fast intermolecular exchange rate process. Interestingly, docking simulation indicates the toroidal space can be occupied by L-Phe with two favorable arrangements. For the predicted model with the higher probability score, the L-Phe aromatic ring is facing to the secondary hydroxyl groups of β-CD. Results from NMR and docking simulation are in good agreement with the x-ray structures of β-CD/L-phenylalanine derivatives.
Language eng
DOI 10.2306/scienceasia1513-1874.2002.28.263
Field of Research 030101 Analytical Spectrometry
Socio Economic Objective 970103 Expanding Knowledge in the Chemical Sciences
HERDC Research category C1.1 Refereed article in a scholarly journal
Persistent URL

Document type: Journal Article
Collection: School of Life and Environmental Sciences
Connect to link resolver
Unless expressly stated otherwise, the copyright for items in DRO is owned by the author, with all rights reserved.

Version Filter Type
Citation counts: TR Web of Science Citation Count  Cited 0 times in TR Web of Science
Scopus Citation Count Cited 0 times in Scopus
Google Scholar Search Google Scholar
Access Statistics: 271 Abstract Views, 24 File Downloads  -  Detailed Statistics
Created: Mon, 24 Oct 2011, 07:59:21 EST

Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact