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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| Format: | Article |
| Language: | English |
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Nature Portfolio
2021-09-01
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| Series: | Scientific Reports |
| Online Access: | https://doi.org/10.1038/s41598-021-98597-2 |
| _version_ | 1818344917661908992 |
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| author | Ameneh Zaboli Heidar Raissi Farzaneh Farzad |
| author_facet | Ameneh Zaboli Heidar Raissi Farzaneh Farzad |
| author_sort | Ameneh Zaboli |
| collection | DOAJ |
| 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. |
| first_indexed | 2024-12-13T16:54:06Z |
| format | Article |
| id | doaj.art-527462db6f87494f804fee4cf76c2b3d |
| institution | Directory Open Access Journal |
| issn | 2045-2322 |
| language | English |
| last_indexed | 2024-12-13T16:54:06Z |
| publishDate | 2021-09-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Reports |
| spelling | doaj.art-527462db6f87494f804fee4cf76c2b3d2022-12-21T23:37:58ZengNature PortfolioScientific Reports2045-23222021-09-0111111210.1038/s41598-021-98597-2Molecular interpretation of the carbon nitride performance as a template for the transport of anti-cancer drug into the biological membraneAmeneh Zaboli0Heidar Raissi1Farzaneh Farzad2Department of Chemistry, University of BirjandDepartment of Chemistry, University of BirjandDepartment of Chemistry, University of BirjandAbstract 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.https://doi.org/10.1038/s41598-021-98597-2 |
| spellingShingle | 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 Scientific Reports |
| title | 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_short | 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 |
| url | https://doi.org/10.1038/s41598-021-98597-2 |
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