Journal
SCIENTIA PHARMACEUTICA
Volume 86, Issue 2, Pages -Publisher
MDPI
DOI: 10.3390/scipharm86020020
Keywords
plumbagin; cyclodextrin; inclusion complex; host-guest interaction
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Funding
- Japan Advanced Institute of Science and Technology (JAIST)
- Sirindhorn International Institute of Technology (SIIT)
- Thammasat University Research Fund under TU [2/21/2559]
- SIIT-JAIST Dual degree scholarship from National Electronics and Computer Technology Center (NECTEC)
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Molecular interactions of plumbagin inclusion complexes with beta-cyclodextrin (BCD), dimethyl-beta-cyclodextrin (MBCD), and hydroxypropyl-beta-cyclodextrin (HPBCD) were investigated by semi-empirical, Parameterization Method 6 and 7 (PM6, and PM7) in the aqueous phase using polarizable continuum calculations. The results revealed two different binding modes of the plumbagin molecule inside the BCD cavity with a negative value of the complexation energy. In conformation-I, the hydroxyl phenolic group of plumbagin was placed in the BCD cavity near the narrow-side of the host molecule. In the other model, conformation-II, the methyl quinone group of plumbagin was placed in the cavity of BCD near the narrow-side of the host molecule. The higher the negative value of the complexation energy, the more favorable is the pathway of inclusion-complex formation.
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