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

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 dockin...

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Autores principales: Triwahyuningtyas, Dian, Megantara, Sandra, Hong, Tai Tze, Yusuf, Muhammad, Muchtaridi, Muchtaridi
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Wolters Kluwer - Medknow 2021
Materias:
Original Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8300334/
https://www.ncbi.nlm.nih.gov/pubmed/34345603
http://dx.doi.org/10.4103/japtr.JAPTR_298_20
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author Triwahyuningtyas, Dian
Megantara, Sandra
Hong, Tai Tze
Yusuf, Muhammad
Muchtaridi, Muchtaridi
author_facet Triwahyuningtyas, Dian
Megantara, Sandra
Hong, Tai Tze
Yusuf, Muhammad
Muchtaridi, Muchtaridi
author_sort Triwahyuningtyas, Dian
collection PubMed
description 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.
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spelling pubmed-83003342021-08-02 Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics Triwahyuningtyas, Dian Megantara, Sandra Hong, Tai Tze Yusuf, Muhammad Muchtaridi, Muchtaridi J Adv Pharm Technol Res Original Article 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. Wolters Kluwer - Medknow 2021 2021-07-16 /pmc/articles/PMC8300334/ /pubmed/34345603 http://dx.doi.org/10.4103/japtr.JAPTR_298_20 Text en Copyright: © 2021 Journal of Advanced Pharmaceutical Technology & Research https://creativecommons.org/licenses/by-nc-sa/4.0/This is an open access journal, and articles are distributed under the terms of the Creative Commons Attribution-NonCommercial-ShareAlike 4.0 License, which allows others to remix, tweak, and build upon the work non-commercially, as long as appropriate credit is given and the new creations are licensed under the identical terms.
spellingShingle Original Article
Triwahyuningtyas, Dian
Megantara, Sandra
Hong, Tai Tze
Yusuf, Muhammad
Muchtaridi, Muchtaridi
Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
title Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
title_full Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
title_fullStr Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
title_full_unstemmed Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
title_short Encapsulation mechanism of α-mangostin by β-cyclodextrin: Methods of molecular docking and molecular dynamics
title_sort encapsulation mechanism of α-mangostin by β-cyclodextrin: methods of molecular docking and molecular dynamics
topic Original Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8300334/
https://www.ncbi.nlm.nih.gov/pubmed/34345603
http://dx.doi.org/10.4103/japtr.JAPTR_298_20
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