%0 Journal Article
%T Host-Guest Interactions of Plumbagin with ¦Â-Cyclodextrin, Dimethyl-¦Â-Cyclodextrin and Hydroxypropyl-¦Â-Cyclodextrin: Semi-Empirical Quantum Mechanical PM6 and PM7 Methods
%A And Luckhana Lawtrakul
%A Apichart Intarapanich
%A Ornin Srihakulung
%A Pisanu Toochinda
%A Ryo Maezono
%A Waree Kongprawechnon
%J -
%D 2018
%R https://doi.org/10.3390/scipharm86020020
%X Abstract Molecular interactions of plumbagin inclusion complexes with ¦Â-cyclodextrin (BCD), dimethyl--cyclodextrin (MBCD), and hydroxypropyl-¦Â-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. View Full-Tex
%K plumbagin
%K cyclodextrin
%K inclusion complex
%K host¨Cguest interaction
%U https://www.mdpi.com/2218-0532/86/2/20