• Host-guest interactions of plumbagin with β-cyclodextrin, dimethyl-β-cyclodextrin and hydroxypropyl-β-cyclodextrin: Semi-empirical quantum mechanical PM6 and PM7 methods

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Metadata

Document Title

Host-guest interactions of plumbagin with β-cyclodextrin, dimethyl-β-cyclodextrin and hydroxypropyl-β-cyclodextrin: Semi-empirical quantum mechanical PM6 and PM7 methods

Author

Srihakulung O., Maezono R., Toochinda P., Kongprawechnon W., Intarapanich A., Lawtrakul L.

Name from Authors Collection

Srihakulung O.

Scopus Author ID

54880581700

ORCID ID

NULL

|

Maezono R.

Scopus Author ID

6603499335

ORCID ID

NULL

|

Toochinda P.

Scopus Author ID

6603328396

ORCID ID

NULL

|

Kongprawechnon W.

Scopus Author ID

6507950956

ORCID ID

NULL

|

Apichart Intarapanich

Scopus Author ID

7801321390

|

Lawtrakul L.

Scopus Author ID

6603265781

ORCID ID

NULL

Affiliations

School of Bio-Chemical Engineering and Technology, Sirindhorn International Institute of Technology, Thammasat University, Pathum Thani, 12120, Thailand; School of Information Science, Japan Advanced Institute of Science and Technology, Nomi, Ishikawa 923-1292, Japan; School of Information, Computer and Communication Technology, Sirindhorn International Institute of Technology, Thammasat University, Pathum Thani, 12000, Thailand; National Electronics and Computer Technology Center, National Science and Technology Development Agency, Pathumthani, 12120, Thailand

Type

Article

Source Title

Scientia Pharmaceutica

ISSN

00368709

Year

2018

Volume

86

Issue

2

Open Access

Gold, Green

Publisher

MDPI AG

DOI

10.3390/scipharm86020020

Abstract

Molecular interactions of plumbagin inclusion complexes with β-cyclodextrin (BCD), dimethyl-β-cyclodextrin (MBCD), and hydroxypropyl-β-cyclodextrin (HPBCD) were investigated by semi-empirical, ParameterizationMethod 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 othermodel, conformation-II, themethyl 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, themore favorable is the pathway of inclusion-complex formation. © 2018 by the authors. Licensee MDPI, Basel, Switzerland.

Funding Sponsor

Thammasat University; Sirindhorn International Institute of Technology, Thammasat University

License

CC BY

Rights

Author

Publication Source

Scopus

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