Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

Abstract Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-eff...

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Autores principales:	Ameneh Zaboli, Heidar Raissi, Farzaneh Farzad
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/527462db6f87494f804fee4cf76c2b3d
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spelling	oai:doaj.org-article:527462db6f87494f804fee4cf76c2b3d2021-12-02T17:27:03ZMolecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane10.1038/s41598-021-98597-22045-2322https://doaj.org/article/527462db6f87494f804fee4cf76c2b3d2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-98597-2https://doaj.org/toc/2045-2322Abstract Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-effective approach to achieving this goal. In this work, based on this hypothesis, by utilizing theoretical methods including MD simulation and free energy calculations, a process is evaluated in which the Doxorubicin (DOX)-loaded onto carbon nitride (CN) nanosheet faced with bilayer membrane. It should be mentioned that to achieve an efficient CN-based drug delivery system (DDS), in the first place, the intermolecular interaction between the carrier and DOX is investigated. The obtained results show that the DOX prefers a parallel orientation with respect to the CN surface via the formation of π–π stacking and H-bond interactions. Furthermore, the adsorption energy value between the drug and the carrier is evaluated at about − 312 kJ/mol. Moreover, the investigation of the interaction between the CN-DOX complex and the membrane reveals that due to the presence of polar heads in the lipid bilayer, the contribution of electrostatic energy is higher than the van der Waals energy. The global minimum in free energy surface of the DDS is located between the head groups of the cell membrane. Overall, it can be concluded that the CN nanosheet is a suitable candidate for transfer and stabilize DOX on the membrane.Ameneh ZaboliHeidar RaissiFarzaneh FarzadNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Ameneh Zaboli Heidar Raissi Farzaneh Farzad Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
description	Abstract Evaluation of interaction mechanism between 2-dimensional (2D) nanomaterials and cell membranes is a critical issue in providing guidelines for biomedical applications. Recent progress in computer-aided molecular design tools, especially molecular dynamics (MD) simulation, afford a cost-effective approach to achieving this goal. In this work, based on this hypothesis, by utilizing theoretical methods including MD simulation and free energy calculations, a process is evaluated in which the Doxorubicin (DOX)-loaded onto carbon nitride (CN) nanosheet faced with bilayer membrane. It should be mentioned that to achieve an efficient CN-based drug delivery system (DDS), in the first place, the intermolecular interaction between the carrier and DOX is investigated. The obtained results show that the DOX prefers a parallel orientation with respect to the CN surface via the formation of π–π stacking and H-bond interactions. Furthermore, the adsorption energy value between the drug and the carrier is evaluated at about − 312 kJ/mol. Moreover, the investigation of the interaction between the CN-DOX complex and the membrane reveals that due to the presence of polar heads in the lipid bilayer, the contribution of electrostatic energy is higher than the van der Waals energy. The global minimum in free energy surface of the DDS is located between the head groups of the cell membrane. Overall, it can be concluded that the CN nanosheet is a suitable candidate for transfer and stabilize DOX on the membrane.
format	article
author	Ameneh Zaboli Heidar Raissi Farzaneh Farzad
author_facet	Ameneh Zaboli Heidar Raissi Farzaneh Farzad
author_sort	Ameneh Zaboli
title	Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
title_short	Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
title_full	Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
title_fullStr	Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
title_full_unstemmed	Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
title_sort	molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/527462db6f87494f804fee4cf76c2b3d
work_keys_str_mv	AT amenehzaboli molecularinterpretationofthecarbonnitrideperformanceasatemplateforthetransportofanticancerdrugintothebiologicalmembrane AT heidarraissi molecularinterpretationofthecarbonnitrideperformanceasatemplateforthetransportofanticancerdrugintothebiologicalmembrane AT farzanehfarzad molecularinterpretationofthecarbonnitrideperformanceasatemplateforthetransportofanticancerdrugintothebiologicalmembrane
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Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membrane

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