Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach
Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchai...
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MDPI AG
2021-03-01
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| Series: | Molecules |
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| Online Access: | https://www.mdpi.com/1420-3049/26/6/1586 |
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| author | Leonor Contreras Ignacio Villarroel Camila Torres Roberto Rozas |
| author_facet | Leonor Contreras Ignacio Villarroel Camila Torres Roberto Rozas |
| author_sort | Leonor Contreras |
| collection | DOAJ |
| description | Doxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs. |
| first_indexed | 2024-03-10T13:16:15Z |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T13:16:15Z |
| publishDate | 2021-03-01 |
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| series | Molecules |
| spelling | doaj.art-3987fbd1254c4d5db3fdf0b88c59b9652023-11-21T10:20:58ZengMDPI AGMolecules1420-30492021-03-01266158610.3390/molecules26061586Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics ApproachLeonor Contreras0Ignacio Villarroel1Camila Torres2Roberto Rozas3Laboratorio de Química Computacional y Propiedad Intelectual, Departamento de Ciencias del Ambiente, Facultad de Química y Biología, Universidad de Santiago de Chile, USACH, Avenida Libertador Bernardo O’Higgins 3363, Casilla 40, Correo 33, Santiago 9170022, ChileDepartamento de Computación e Informática, Facultad de Ingeniería, Universidad de Santiago de Chile, USACH, Avenida Ecuador 3659, Santiago 9170022, ChileDepartamento de Computación e Informática, Facultad de Ingeniería, Universidad de Santiago de Chile, USACH, Avenida Ecuador 3659, Santiago 9170022, ChileLaboratorio de Química Computacional y Propiedad Intelectual, Departamento de Ciencias del Ambiente, Facultad de Química y Biología, Universidad de Santiago de Chile, USACH, Avenida Libertador Bernardo O’Higgins 3363, Casilla 40, Correo 33, Santiago 9170022, ChileDoxorubicin (DOX), a recognized anticancer drug, forms stable associations with carbon nanotubes (CNTs). CNTs when properly functionalized have the ability to anchor directly in cancerous tumors where the release of the drug occurs thanks to the tumor slightly acidic pH. Herein, we study the armchair and zigzag CNTs with Stone–Wales (SW) defects to rank their ability to encapsulate DOX by determining the DOX-CNT binding free energies using the MM/PBSA and MM/GBSA methods implemented in AMBER16. We investigate also the chiral CNTs with haeckelite defects. Each haeckelite defect consists of a pair of square and octagonal rings. The armchair and zigzag CNT with SW defects and chiral nanotubes with haeckelite defects predict DOX-CNT interactions that depend on the length of the nanotube, the number of present defects and nitrogen doping. Chiral nanotubes having two haeckelite defects reveal a clear dependence on the nitrogen content with DOX-CNT interaction forces decreasing in the order 0N > 4N > 8N. These results contribute to a further understanding of drug-nanotube interactions and to the design of new drug delivery systems based on CNTs.https://www.mdpi.com/1420-3049/26/6/1586carbon nanotubesStone–Wales defectshaeckelite defectsdoxorubicin encapsulationdrug delivery systembinding free energies |
| spellingShingle | Leonor Contreras Ignacio Villarroel Camila Torres Roberto Rozas Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach Molecules carbon nanotubes Stone–Wales defects haeckelite defects doxorubicin encapsulation drug delivery system binding free energies |
| title | Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach |
| title_full | Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach |
| title_fullStr | Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach |
| title_full_unstemmed | Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach |
| title_short | Doxorubicin Encapsulation in Carbon Nanotubes Having Haeckelite or Stone–Wales Defects as Drug Carriers: A Molecular Dynamics Approach |
| title_sort | doxorubicin encapsulation in carbon nanotubes having haeckelite or stone wales defects as drug carriers a molecular dynamics approach |
| topic | carbon nanotubes Stone–Wales defects haeckelite defects doxorubicin encapsulation drug delivery system binding free energies |
| url | https://www.mdpi.com/1420-3049/26/6/1586 |
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