Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2021 Jul-Sep;12(3):250-253.
doi: 10.4103/japtr.JAPTR_298_20. Epub 2021 Jul 16.

Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics

Dian Triwahyuningtyas  1 , Sandra Megantara  1 , Tai Tze Hong  1 , Muhammad Yusuf  2 , Muchtaridi Muchtaridi  1
Affiliations

Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics

Dian Triwahyuningtyas et al. J Adv Pharm Technol Res. 2021 Jul-Sep.

Abstract

The study aimed to investigate the interaction of host-guest between α-mangostin and β-cyclodextrin (βCD) and also to calculate the energy of the complex system between α-mangostin with βCD for drug delivery using methods of 15 molecular dynamics and molecular docking. Simulation of molecular docking and molecular dynamics was utilized to determine molecular interactions and the complex system's bond energy. The docking simulation results showed that α-mangostin-βCD complex has a Gibbs energy value (ΔG) of -6.69 kcal/mol. The Gibbs energy value (ΔG) of molecular dynamics simulation from MMGBSA calculation showed the binding energy of α-mangostin-βCD - 11.73 kcal/mol.

Keywords: Inclusive complex; molecular docking; molecular dynamics; α-mangostin; β-cyclodextrin.

PubMed Disclaimer

Conflict of interest statement

The author proclaims no conflict of interest.

Figures

Figure 1
Figure 1
α-mangostin 3D structure
Figure 2
Figure 2
β-cyclodextrins three dimensional structure
Figure 3
Figure 3
Interaction of α-mangostin (a) from top (b) from front (c) insight look with β-cyclodextrins. Hydrogen bond (green dotted line) and hydrophobic effect (pink dotted line) are shown above
Figure 4
Figure 4
α-mangostin- β-cyclodextrins from front view at (a) 1 ns (b) 10 ns (c) 20 ns (d) 30 ns structure
Figure 5
Figure 5
The root-mean-square deviation plot of backbone atoms for the simulation of α-mangostin- β-cyclodextrins
See this image and copyright information in PMC

References

    1. Nguyen PT, Marquis RE. Antimicrobial actions of α-mangostin against oral streptococci. Can J Microbiol. 2011;57:217–8. - PubMed
    1. Gutierrez OF, Chitchumroonchokchai C, Lesinski GB, Suksamrarn S, Failla ML. α-Mangostin: Anti-Inflammatory activity and metabolism by human cells. J Agric Food Chem. 2013;61:3891–9. - PMC - PubMed
    1. Shan T, Ma Q, Guo K, Liu J, Li W, Wang F, et al. Xanthones from mangosteen extracts as natural chemopreventive agents: Potential anticancer drugs. Curr Mol Med. 2011;11:666–77. - PMC - PubMed
    1. Kaomongkolgit R, Jamdee K, Chaisomboon N. Antifungal activity of alpha-mangostin against Candida albicans. J Oral Sci. 2009;51:401–5. - PubMed
    1. US EPA. Estimation Program Interface (EPI) Suite. Ver. 4.1. 2011. [[Last accessed on 2018 Jul 20]]. Available from: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm .