| Home  | About ScienceAsia  | Publication charge  | Advertise with us  | Subscription for printed version  | Contact us  
Editorial Board
Journal Policy
Instructions for Authors
Online submission
Author Login
Reviewer Login
Volume 50 Number 2
Volume 50 Number 1
Volume 49 Number 6
Volume 49 Number 5
Volume 49S Number 1
Volume 49 Number 4
Earlier issues
Volume  Number 

previous article next article

Research articles

ScienceAsia (): 145-151 |doi: 10.2306/scienceasia1513-1874...145


Molecular calculations on β-cyclodextrin inclusion complexes with five essential oil compounds from Ocimum basilicum (sweet basil)


Luckhana Lawtrakul*, Krit Inthajak, Pisanu Toochinda

 
ABSTRACT:     Molecular docking and quantum chemistry calculations were used to establish the molecular model of β-cyclodextrin inclusion complex with five major compounds found in Thai sweet basil (Ocimum basilicum) essential oils, which includes linalool, eugenol, methyl eugenol, estragole, and eucalyptol. The electronic structures and the binding energies of 1:1 inclusion complexes of host:guest ratio for all five compounds were modelled by B3LYP/6-31G (d) calculations both in the gas phase and in the aqueous phase using polarizable continuum methods. The results agree with the experimental data, which show the ability of the compounds in Thai sweet basil essential oils to form an inclusion complex with β-cyclodextrin.

Download PDF

49 Downloads 1366 Views


School of Biochemical Engineering and Technology, Sirindhorn International Institute of Technology, Thammasat University, Pathum Thani 12121 Thailand

* Corresponding author, E-mail: luckhana@siit.tu.ac.th

Received 6 Apr 2013, Accepted 1 Apr 2014