Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles

Abstract Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond and π–π stacking interactions to form nanotubular structures with defined inner pores. Such stacking of rigid macroc...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Samaneh Pasban, Heidar Raissi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/5001d99a0dee47f38aa7beeaf1c1abe7
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:5001d99a0dee47f38aa7beeaf1c1abe7
record_format	dspace
spelling	oai:doaj.org-article:5001d99a0dee47f38aa7beeaf1c1abe72021-12-02T18:03:21ZNanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles10.1038/s41598-021-87011-62045-2322https://doaj.org/article/5001d99a0dee47f38aa7beeaf1c1abe72021-04-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-87011-6https://doaj.org/toc/2045-2322Abstract Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond and π–π stacking interactions to form nanotubular structures with defined inner pores. Such stacking of rigid macrocycles is leading to novel applications that enable the researchers to explored mass transport in the sub-nanometer scale. Herein, we performed density functional theory (DFT) calculations to examine the drug delivery performance of the hexakis dimer as a novel carrier for doxorubicin (DOX) agent in the chloroform and water solvents. Based on the DFT results, it is found that the adsorption of DOX on the carrier surface is typically physisorption with the adsorption strength values of − 115.14 and − 83.37 kJ/mol in outside and inside complexes, respectively, and so that the essence of the drug remains intact. The negative values of the binding energies for all complexes indicate the stability of the drug molecule inside and outside the carrier's cavities. The energy decomposition analysis (EDA) has also been performed and shown that the dispersion interaction has an essential role in stabilizing the drug-hexakis dimer complexes. To further explore the electronic properties of dox, the partial density of states (PDOS and TDOS) are calculated. The atom in molecules (AIM) and Becke surface (BS) methods are also analyzed to provide an inside view of the nature and strength of the H-bonding interactions in complexes. The obtained results indicate that in all studied complexes, H-bond formation is the driving force in the stabilization of these structures, and also chloroform solvent is more favorable than the water solution. Overall, our findings offer insightful information on the efficient utilization of hexakis dimer as drug delivery systems to deliver anti-cancer drugs.Samaneh PasbanHeidar RaissiNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-9 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Samaneh Pasban Heidar Raissi Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles
description	Abstract Hexakis (m-phenylene ethynylene) (m-PE) macrocycles, with aromatic backbones and multiple hydrogen-bonding side chains, had a very high propensity to self-assemble via H-bond and π–π stacking interactions to form nanotubular structures with defined inner pores. Such stacking of rigid macrocycles is leading to novel applications that enable the researchers to explored mass transport in the sub-nanometer scale. Herein, we performed density functional theory (DFT) calculations to examine the drug delivery performance of the hexakis dimer as a novel carrier for doxorubicin (DOX) agent in the chloroform and water solvents. Based on the DFT results, it is found that the adsorption of DOX on the carrier surface is typically physisorption with the adsorption strength values of − 115.14 and − 83.37 kJ/mol in outside and inside complexes, respectively, and so that the essence of the drug remains intact. The negative values of the binding energies for all complexes indicate the stability of the drug molecule inside and outside the carrier's cavities. The energy decomposition analysis (EDA) has also been performed and shown that the dispersion interaction has an essential role in stabilizing the drug-hexakis dimer complexes. To further explore the electronic properties of dox, the partial density of states (PDOS and TDOS) are calculated. The atom in molecules (AIM) and Becke surface (BS) methods are also analyzed to provide an inside view of the nature and strength of the H-bonding interactions in complexes. The obtained results indicate that in all studied complexes, H-bond formation is the driving force in the stabilization of these structures, and also chloroform solvent is more favorable than the water solution. Overall, our findings offer insightful information on the efficient utilization of hexakis dimer as drug delivery systems to deliver anti-cancer drugs.
format	article
author	Samaneh Pasban Heidar Raissi
author_facet	Samaneh Pasban Heidar Raissi
author_sort	Samaneh Pasban
title	Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles
title_short	Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles
title_full	Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles
title_fullStr	Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles
title_full_unstemmed	Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles
title_sort	nanotechnology-based approaches for targeting and delivery of drugs via hexakis (m-pe) macrocycles
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/5001d99a0dee47f38aa7beeaf1c1abe7
work_keys_str_mv	AT samanehpasban nanotechnologybasedapproachesfortargetinganddeliveryofdrugsviahexakismpemacrocycles AT heidarraissi nanotechnologybasedapproachesfortargetinganddeliveryofdrugsviahexakismpemacrocycles
_version_	1718378750475763712

Nanotechnology-based approaches for targeting and delivery of drugs via Hexakis (m-PE) macrocycles

Ejemplares similares