Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous Solution Article Swipe
Kulpavee Jitapunkul
,
Pisanu Toochinda
,
Luckhana Lawtrakul
·
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.3390/molecules26226784
YOU?
·
· 2021
· Open Access
·
· DOI: https://doi.org/10.3390/molecules26226784
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-O-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.
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Metadata
- Type
- article
- Language
- en
- Landing Page
- https://doi.org/10.3390/molecules26226784
- https://www.mdpi.com/1420-3049/26/22/6784/pdf?version=1636544168
- OA Status
- gold
- Cited By
- 15
- References
- 35
- Related Works
- 10
- OpenAlex ID
- https://openalex.org/W3212980444
All OpenAlex metadata
Raw OpenAlex JSON
- OpenAlex ID
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https://openalex.org/W3212980444Canonical identifier for this work in OpenAlex
- DOI
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https://doi.org/10.3390/molecules26226784Digital Object Identifier
- Title
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Molecular Dynamic Simulation Analysis on the Inclusion Complexation of Plumbagin with β-Cyclodextrin Derivatives in Aqueous SolutionWork title
- Type
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articleOpenAlex work type
- Language
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enPrimary language
- Publication year
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2021Year of publication
- Publication date
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2021-11-10Full publication date if available
- Authors
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Kulpavee Jitapunkul, Pisanu Toochinda, Luckhana LawtrakulList of authors in order
- Landing page
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https://doi.org/10.3390/molecules26226784Publisher landing page
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https://www.mdpi.com/1420-3049/26/22/6784/pdf?version=1636544168Direct link to full text PDF
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YesWhether a free full text is available
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goldOpen access status per OpenAlex
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https://www.mdpi.com/1420-3049/26/22/6784/pdf?version=1636544168Direct OA link when available
- Concepts
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Plumbagin, Chemistry, Cyclodextrin, Aqueous solution, Molecular dynamics, Molecule, Combinatorial chemistry, Computational chemistry, Organic chemistry, Genetics, BiologyTop concepts (fields/topics) attached by OpenAlex
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15Total citation count in OpenAlex
- Citations by year (recent)
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2025: 6, 2024: 3, 2023: 4, 2022: 2Per-year citation counts (last 5 years)
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35Number of works referenced by this work
- Related works (count)
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10Other works algorithmically related by OpenAlex
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