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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.

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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