Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy
Carbon nanomaterials have received increasing attention in drug-delivery applications because of their distinct properties and structures, including large surface areas, high conductivity, low solubility in aqueous media, unique chemical functionalities, and stability at the nano-scale size. Particu...
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| Format: | Article |
| Language: | English |
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MDPI AG
2022-08-01
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| Series: | International Journal of Molecular Sciences |
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| Online Access: | https://www.mdpi.com/1422-0067/23/17/9646 |
| _version_ | 1797495303828406272 |
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| author | Hakim Al Garalleh |
| author_facet | Hakim Al Garalleh |
| author_sort | Hakim Al Garalleh |
| collection | DOAJ |
| description | Carbon nanomaterials have received increasing attention in drug-delivery applications because of their distinct properties and structures, including large surface areas, high conductivity, low solubility in aqueous media, unique chemical functionalities, and stability at the nano-scale size. Particularly, they have been used as nano-carriers and mediators for anticancer drugs such as Cisplatin, Camptothecin, and Doxorubicin. Cancer has become the most challenging disease because it requires sophisticated therapy, and it is classified as one of the top killers according to the World Health Organization records. The aim of the current work is to study and investigate the mechanism of combination between single-walled carbon nanotubes (SWCNTs) and fullerene derivatives (C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>) as mediators, and anticancer agents for photodynamic therapy directly to destroy the infected cells without damaging the normal ones. Here, we obtain a bio-medical model to determine the efficiency of the usefulness of Doxorubicin (DOX) as an antitumor agent conjugated with SWCNTs with variant radii <i>r</i> and fullerene derivative (C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>). The two sub-models are obtained mathematically to evaluate the potential energy arising from the DOX–SWCNT and DOX-(C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>) interactions. DOX modelled as two-connected spheres, small and large, each interacting with different SWCNTs (variant radii <i>r</i>) and fullerene derivatives C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>, formed based on the number of carbon atoms (N) and the number of hydroxide molecules (OH) (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>β</mi></semantics></math></inline-formula>), respectively. Based on our obtained results, we find that the most favorable carbon nanomaterial is the SWCNT (<i>r</i> = 15.27 Å), followed by fullerene derivatives C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-(OH)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>22</mn></msub></semantics></math></inline-formula>, C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-(OH)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>20</mn></msub></semantics></math></inline-formula>, and C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-(OH)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>24</mn></msub></semantics></math></inline-formula>, with minimum energies of −38.27, −33.72, −32.95, and −29.11 kcal/mol. |
| first_indexed | 2024-03-10T01:45:59Z |
| format | Article |
| id | doaj.art-265bb7554faf465bb776dc3df33a362d |
| institution | Directory Open Access Journal |
| issn | 1661-6596 1422-0067 |
| language | English |
| last_indexed | 2024-03-10T01:45:59Z |
| publishDate | 2022-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-265bb7554faf465bb776dc3df33a362d2023-11-23T13:14:19ZengMDPI AGInternational Journal of Molecular Sciences1661-65961422-00672022-08-012317964610.3390/ijms23179646Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer TherapyHakim Al Garalleh0Department of Mathematical Science, College of Engineering, University of Business and Technology, Jeddah 21361, Saudi ArabiaCarbon nanomaterials have received increasing attention in drug-delivery applications because of their distinct properties and structures, including large surface areas, high conductivity, low solubility in aqueous media, unique chemical functionalities, and stability at the nano-scale size. Particularly, they have been used as nano-carriers and mediators for anticancer drugs such as Cisplatin, Camptothecin, and Doxorubicin. Cancer has become the most challenging disease because it requires sophisticated therapy, and it is classified as one of the top killers according to the World Health Organization records. The aim of the current work is to study and investigate the mechanism of combination between single-walled carbon nanotubes (SWCNTs) and fullerene derivatives (C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>) as mediators, and anticancer agents for photodynamic therapy directly to destroy the infected cells without damaging the normal ones. Here, we obtain a bio-medical model to determine the efficiency of the usefulness of Doxorubicin (DOX) as an antitumor agent conjugated with SWCNTs with variant radii <i>r</i> and fullerene derivative (C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>). The two sub-models are obtained mathematically to evaluate the potential energy arising from the DOX–SWCNT and DOX-(C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>) interactions. DOX modelled as two-connected spheres, small and large, each interacting with different SWCNTs (variant radii <i>r</i>) and fullerene derivatives C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-[OH]<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>β</mi></msub></semantics></math></inline-formula>, formed based on the number of carbon atoms (N) and the number of hydroxide molecules (OH) (<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><mi>β</mi></semantics></math></inline-formula>), respectively. Based on our obtained results, we find that the most favorable carbon nanomaterial is the SWCNT (<i>r</i> = 15.27 Å), followed by fullerene derivatives C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-(OH)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>22</mn></msub></semantics></math></inline-formula>, C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-(OH)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>20</mn></msub></semantics></math></inline-formula>, and C<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mi>N</mi></msub></semantics></math></inline-formula>-(OH)<inline-formula><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><semantics><msub><mrow></mrow><mn>24</mn></msub></semantics></math></inline-formula>, with minimum energies of −38.27, −33.72, −32.95, and −29.11 kcal/mol.https://www.mdpi.com/1422-0067/23/17/9646fullerene derivatives (C<sub><i>N</i></sub>)single-walled carbon nanotube (SWCNT)doxorubicin (DOX)conjugationcancer therapyvan der Waals interaction and Lennard–Jones potential |
| spellingShingle | Hakim Al Garalleh Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy International Journal of Molecular Sciences fullerene derivatives (C<sub><i>N</i></sub>) single-walled carbon nanotube (SWCNT) doxorubicin (DOX) conjugation cancer therapy van der Waals interaction and Lennard–Jones potential |
| title | Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy |
| title_full | Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy |
| title_fullStr | Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy |
| title_full_unstemmed | Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy |
| title_short | Fullerene Derivatives (C<sub><i>N</i></sub>-[OH]<sub><i>β</i></sub>) and Single-Walled Carbon Nanotubes Modelled as Transporters for Doxorubicin Drug in Cancer Therapy |
| title_sort | fullerene derivatives c sub i n i sub oh sub i β i sub and single walled carbon nanotubes modelled as transporters for doxorubicin drug in cancer therapy |
| topic | fullerene derivatives (C<sub><i>N</i></sub>) single-walled carbon nanotube (SWCNT) doxorubicin (DOX) conjugation cancer therapy van der Waals interaction and Lennard–Jones potential |
| url | https://www.mdpi.com/1422-0067/23/17/9646 |
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