Abstract
Molecular docking and quantum chemistry calculations were used to establish the molecular model of -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 -cyclodextrin.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
