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Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies
The interaction between a drug molecule and its carrier’s components is an important factor which influences the drug release profile. For this purpose, molecular dynamics (MD) may be the in silico tool which can help to understand the mechanism of drug loading/release. The aim of this work is to ex...
Autores principales: | , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
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MDPI
2020
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7356279/ https://www.ncbi.nlm.nih.gov/pubmed/32545817 http://dx.doi.org/10.3390/molecules25122747 |
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author | Miastkowska, Małgorzata Śliwa, Paweł |
author_facet | Miastkowska, Małgorzata Śliwa, Paweł |
author_sort | Miastkowska, Małgorzata |
collection | PubMed |
description | The interaction between a drug molecule and its carrier’s components is an important factor which influences the drug release profile. For this purpose, molecular dynamics (MD) may be the in silico tool which can help to understand the mechanism of drug loading/release. The aim of this work is to explain the effect of interactions between different types of terpenes, namely perillyl alcohol, forskolin, ursolic acid, and the nanoemulsion droplet core, on the release by means of experimental and theoretical studies. The basic nanoemulsion was composed of caprylic/capric triglyceride as the oil phase, polysorbate 80 as the emulsifier, and water. The in vitro release tests from a terpene-loaded nanoemulsion were carried out to determine the release profiles. The behavior of terpenoids in the nanoemulsion was also theoretically investigated using the molecular dynamics method. The forskolin-loaded nanoemulsion showed the highest percentage of drug release (almost 80% w/w) in contrast to ursolic acid and perillyl alcohol-loaded nanoemulsions (about 53% w/w and 19% w/w, respectively). The results confirmed that the kinetic model of release was terpene-type dependent. The zero-order model was the best to describe the ursolic acid release profile, while the forskolin and the perillyl alcohol followed a first-order and Higuchi model, respectively. Molecular dynamics simulations, especially energetical analysis, confirmed that the driving force of terpenes diffusion from nanoemulsion interior was their interaction energy with a surfactant. |
format | Online Article Text |
id | pubmed-7356279 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2020 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-73562792020-07-31 Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies Miastkowska, Małgorzata Śliwa, Paweł Molecules Article The interaction between a drug molecule and its carrier’s components is an important factor which influences the drug release profile. For this purpose, molecular dynamics (MD) may be the in silico tool which can help to understand the mechanism of drug loading/release. The aim of this work is to explain the effect of interactions between different types of terpenes, namely perillyl alcohol, forskolin, ursolic acid, and the nanoemulsion droplet core, on the release by means of experimental and theoretical studies. The basic nanoemulsion was composed of caprylic/capric triglyceride as the oil phase, polysorbate 80 as the emulsifier, and water. The in vitro release tests from a terpene-loaded nanoemulsion were carried out to determine the release profiles. The behavior of terpenoids in the nanoemulsion was also theoretically investigated using the molecular dynamics method. The forskolin-loaded nanoemulsion showed the highest percentage of drug release (almost 80% w/w) in contrast to ursolic acid and perillyl alcohol-loaded nanoemulsions (about 53% w/w and 19% w/w, respectively). The results confirmed that the kinetic model of release was terpene-type dependent. The zero-order model was the best to describe the ursolic acid release profile, while the forskolin and the perillyl alcohol followed a first-order and Higuchi model, respectively. Molecular dynamics simulations, especially energetical analysis, confirmed that the driving force of terpenes diffusion from nanoemulsion interior was their interaction energy with a surfactant. MDPI 2020-06-13 /pmc/articles/PMC7356279/ /pubmed/32545817 http://dx.doi.org/10.3390/molecules25122747 Text en © 2020 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Miastkowska, Małgorzata Śliwa, Paweł Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies |
title | Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies |
title_full | Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies |
title_fullStr | Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies |
title_full_unstemmed | Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies |
title_short | Influence of Terpene Type on the Release from an O/W Nanoemulsion: Experimental and Theoretical Studies |
title_sort | influence of terpene type on the release from an o/w nanoemulsion: experimental and theoretical studies |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7356279/ https://www.ncbi.nlm.nih.gov/pubmed/32545817 http://dx.doi.org/10.3390/molecules25122747 |
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