Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution

Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. In this work, the dynamic and molecular interactions between plumbagin molecule with β-cyclodextrin (BCD) and its two derivatives, which are dimethyl-β-cyclodextrin (MBCD), a...

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Autores principales:	Kulpavee Jitapunkul, Pisanu Toochinda, Luckhana Lawtrakul
Formato:	article
Lenguaje:	EN
Publicado:	MDPI AG 2021
Materias:	inclusion complexes β-cyclodextrin 2-<i>O</i>-monohydroxypropyl-β-cyclodextrin dimethyl-β-cyclodextrin plumbagin molecular dynamics simulations Organic chemistry QD241-441
Acceso en línea:	https://doaj.org/article/a0ef08cc70cd4c99b29c426831706756
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spelling	oai:doaj.org-article:a0ef08cc70cd4c99b29c4268317067562021-11-25T18:27:13ZMolecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution10.3390/molecules262267841420-3049https://doaj.org/article/a0ef08cc70cd4c99b29c4268317067562021-11-01T00:00:00Zhttps://www.mdpi.com/1420-3049/26/22/6784https://doaj.org/toc/1420-3049Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. In this work, the dynamic and molecular interactions between plumbagin molecule with β-cyclodextrin (BCD) and its two derivatives, which are dimethyl-β-cyclodextrin (MBCD), and 2-<i>O</i>-monohydroxypropyl-β-cyclodextrin (HPBCD) were investigated. Molecular dynamics simulations (MD) with GLYCAM-06 and AMBER force fields were used to simulate the inclusion complex systems under storage temperature (4 °C) in an aqueous solution. The simulation results suggested that HPBCD is the best encapsulation agent to produce stable host–guest binding with plumbagin. Moreover, the observation of the plumbagin dynamic inside the binding cavity revealed that it tends to orient the methyl group toward the wider rim of HPBCD. Therefore, HPBCD is a decent candidate for the preservation of plumbagin with a promising longer storage life and presents the opportunity to facilitate the slow-release mechanism.Kulpavee JitapunkulPisanu ToochindaLuckhana LawtrakulMDPI AGarticleinclusion complexesβ-cyclodextrin2-<i>O</i>-monohydroxypropyl-β-cyclodextrindimethyl-β-cyclodextrinplumbaginmolecular dynamics simulationsOrganic chemistryQD241-441ENMolecules, Vol 26, Iss 6784, p 6784 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	inclusion complexes β-cyclodextrin 2-<i>O</i>-monohydroxypropyl-β-cyclodextrin dimethyl-β-cyclodextrin plumbagin molecular dynamics simulations Organic chemistry QD241-441
spellingShingle	inclusion complexes β-cyclodextrin 2-<i>O</i>-monohydroxypropyl-β-cyclodextrin dimethyl-β-cyclodextrin plumbagin molecular dynamics simulations Organic chemistry QD241-441 Kulpavee Jitapunkul Pisanu Toochinda Luckhana Lawtrakul Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
description	Stable encapsulation of medically active compounds can lead to longer storage life and facilitate the slow-release mechanism. In this work, the dynamic and molecular interactions between plumbagin molecule with β-cyclodextrin (BCD) and its two derivatives, which are dimethyl-β-cyclodextrin (MBCD), and 2-<i>O</i>-monohydroxypropyl-β-cyclodextrin (HPBCD) were investigated. Molecular dynamics simulations (MD) with GLYCAM-06 and AMBER force fields were used to simulate the inclusion complex systems under storage temperature (4 °C) in an aqueous solution. The simulation results suggested that HPBCD is the best encapsulation agent to produce stable host–guest binding with plumbagin. Moreover, the observation of the plumbagin dynamic inside the binding cavity revealed that it tends to orient the methyl group toward the wider rim of HPBCD. Therefore, HPBCD is a decent candidate for the preservation of plumbagin with a promising longer storage life and presents the opportunity to facilitate the slow-release mechanism.
format	article
author	Kulpavee Jitapunkul Pisanu Toochinda Luckhana Lawtrakul
author_facet	Kulpavee Jitapunkul Pisanu Toochinda Luckhana Lawtrakul
author_sort	Kulpavee Jitapunkul
title	Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
title_short	Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
title_full	Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
title_fullStr	Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
title_full_unstemmed	Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution
title_sort	molecular dynamic simulation analysis on the inclusion complexation of plumbagin with β-cyclodextrin derivatives in aqueous solution
publisher	MDPI AG
publishDate	2021
url	https://doaj.org/article/a0ef08cc70cd4c99b29c426831706756
work_keys_str_mv	AT kulpaveejitapunkul moleculardynamicsimulationanalysisontheinclusioncomplexationofplumbaginwithbcyclodextrinderivativesinaqueoussolution AT pisanutoochinda moleculardynamicsimulationanalysisontheinclusioncomplexationofplumbaginwithbcyclodextrinderivativesinaqueoussolution AT luckhanalawtrakul moleculardynamicsimulationanalysisontheinclusioncomplexationofplumbaginwithbcyclodextrinderivativesinaqueoussolution
_version_	1718411148726894592

Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution

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