Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives

Abstract Owing to their nanosized hollow cylindrical structure, CNTs hold the promise to be utilized as desired materials for encapsulating molecules which demonstrate wide inferences in drug delivery. Here we evaluate the possibility of drug release from the CNTs with various types and edge chemist...

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Autores principales:	M. Darvish Ganji, Sh. Mirzaei, Z. Dalirandeh
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/8371c06ab8ef4d71b50188a148c99151
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spelling	oai:doaj.org-article:8371c06ab8ef4d71b50188a148c991512021-12-02T16:08:20ZMolecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives10.1038/s41598-017-04981-22045-2322https://doaj.org/article/8371c06ab8ef4d71b50188a148c991512017-07-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-04981-2https://doaj.org/toc/2045-2322Abstract Owing to their nanosized hollow cylindrical structure, CNTs hold the promise to be utilized as desired materials for encapsulating molecules which demonstrate wide inferences in drug delivery. Here we evaluate the possibility of drug release from the CNTs with various types and edge chemistry by reactive MD simulation to explain the scientifically reliable relations for proposed process. It was shown that heating of CNTs (up to 750 K) cannot be used for release of incorporated drug (phenylalanine) into water and even carbonated water solvent with very low boiling temperature. This is due to the strong physisorption (π-stacking interaction) between the aromatic of encapsulated drug and CNT sidewall which causes the drug to bind the nanotube sidewall. We have further investigated the interaction nature and release mechanism of water and drug confined/released within/from the CNTs by DFT calculations and the results confirmed our MD simulation findings. The accuracy of DFT method was also validated against the experimental and theoretical values at MP2/CCSD level. Therefore, we find that boiling of water/carbonated water confined within the CNTs could not be a suitable technique for efficient drug release. Our atomistic simulations provide a well-grounded understanding for the release of drug molecules confined within CNTs.M. Darvish GanjiSh. MirzaeiZ. DalirandehNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-13 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q M. Darvish Ganji Sh. Mirzaei Z. Dalirandeh Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives
description	Abstract Owing to their nanosized hollow cylindrical structure, CNTs hold the promise to be utilized as desired materials for encapsulating molecules which demonstrate wide inferences in drug delivery. Here we evaluate the possibility of drug release from the CNTs with various types and edge chemistry by reactive MD simulation to explain the scientifically reliable relations for proposed process. It was shown that heating of CNTs (up to 750 K) cannot be used for release of incorporated drug (phenylalanine) into water and even carbonated water solvent with very low boiling temperature. This is due to the strong physisorption (π-stacking interaction) between the aromatic of encapsulated drug and CNT sidewall which causes the drug to bind the nanotube sidewall. We have further investigated the interaction nature and release mechanism of water and drug confined/released within/from the CNTs by DFT calculations and the results confirmed our MD simulation findings. The accuracy of DFT method was also validated against the experimental and theoretical values at MP2/CCSD level. Therefore, we find that boiling of water/carbonated water confined within the CNTs could not be a suitable technique for efficient drug release. Our atomistic simulations provide a well-grounded understanding for the release of drug molecules confined within CNTs.
format	article
author	M. Darvish Ganji Sh. Mirzaei Z. Dalirandeh
author_facet	M. Darvish Ganji Sh. Mirzaei Z. Dalirandeh
author_sort	M. Darvish Ganji
title	Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives
title_short	Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives
title_full	Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives
title_fullStr	Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives
title_full_unstemmed	Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives
title_sort	molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and dft perspectives
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/8371c06ab8ef4d71b50188a148c99151
work_keys_str_mv	AT mdarvishganji molecularoriginofdrugreleasebywaterboilinginsidecarbonnanotubesfromreactivemoleculardynamicssimulationanddftperspectives AT shmirzaei molecularoriginofdrugreleasebywaterboilinginsidecarbonnanotubesfromreactivemoleculardynamicssimulationanddftperspectives AT zdalirandeh molecularoriginofdrugreleasebywaterboilinginsidecarbonnanotubesfromreactivemoleculardynamicssimulationanddftperspectives
_version_	1718384540833021952

Molecular origin of drug release by water boiling inside carbon nanotubes from reactive molecular dynamics simulation and DFT perspectives

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