Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)
Introduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and eff...
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2021-08-01
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| author | Maryam Zarghami Dehaghani Farrokh Yousefi S. Mohammad Sajadi Muhammad Tajammal Munir Otman Abida Sajjad Habibzadeh Amin Hamed Mashhadzadeh Navid Rabiee Ebrahim Mostafavi Mohammad Reza Saeb |
| author_facet | Maryam Zarghami Dehaghani Farrokh Yousefi S. Mohammad Sajadi Muhammad Tajammal Munir Otman Abida Sajjad Habibzadeh Amin Hamed Mashhadzadeh Navid Rabiee Ebrahim Mostafavi Mohammad Reza Saeb |
| author_sort | Maryam Zarghami Dehaghani |
| collection | DOAJ |
| description | Introduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising nanocarriers that provide the cargo with a large inner volume for encapsulation. However, understanding the insertion process of the anti-cancer drugs into the nanotubes and demonstrating drug-nanotube interactions starts with theoretical analysis. Methods: First, interactions parameters of the atoms of 5-FU were quantified from the DREIDING force field. Second, the storage capacity of BNNT (8,8) was simulated to count the number of drugs 5-FU encapsulated inside the cavity of the nanotubes. In terms of the encapsulation process of the one drug 5-FU into nanotubes, it was clarified that the drug 5-FU was more rapidly adsorbed into the cavity of the BNNT compared with the CNT due to the higher van der Waals (vdW) interaction energy between the drug and the BNNT. Results: The obtained values of free energy confirmed that the encapsulation process of the drug inside the CNT and BNNT occurred spontaneously with the free energies of −14 and −25 kcal·mol<sup>−1</sup>, respectively. Discussion: However, the lower value of the free energy in the system containing the BNNT unraveled more stability of the encapsulated drug inside the cavity of the BNNT comparing the system having CNT. The encapsulation of Fluorouracil (5-FU) anti-cancer chemotherapy drug (commercial name: Adrucil<sup>®</sup>) into CNT (8,8) and BNNT (8,8) with the length of 20 Å in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation. |
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| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T08:33:37Z |
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| spelling | doaj.art-cff61d35e51a4ea2994407c799278ae12023-11-22T08:53:57ZengMDPI AGMolecules1420-30492021-08-012616492010.3390/molecules26164920Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)Maryam Zarghami Dehaghani0Farrokh Yousefi1S. Mohammad Sajadi2Muhammad Tajammal Munir3Otman Abida4Sajjad Habibzadeh5Amin Hamed Mashhadzadeh6Navid Rabiee7Ebrahim Mostafavi8Mohammad Reza Saeb9Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran 11155-4563, IranDepartment of Physics, University of Zanjan, Zanjan 45195-313, IranDepartment of Nutrition, Cihan University-Erbil, Kurdistan Region, Erbil P.O. Box 625, IraqCollege of Engineering and Technology, American University of the Middle East, Egaila 54200, KuwaitCollege of Engineering and Technology, American University of the Middle East, Egaila 54200, KuwaitDepartment of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran 1591639675, IranMechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan 010000, KazakhstanDepartment of Physics, Sharif University of Technology, Tehran P.O. Box 11155-9161, IranStanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, CA 94305, USADepartment of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12, 80-233 Gdańsk, PolandIntroduction: Chemotherapy with anti-cancer drugs is considered the most common approach for killing cancer cells in the human body. However, some barriers such as toxicity and side effects would limit its usage. In this regard, nano-based drug delivery systems have emerged as cost-effective and efficient for sustained and targeted drug delivery. Nanotubes such as carbon nanotubes (CNT) and boron nitride nanotubes (BNNT) are promising nanocarriers that provide the cargo with a large inner volume for encapsulation. However, understanding the insertion process of the anti-cancer drugs into the nanotubes and demonstrating drug-nanotube interactions starts with theoretical analysis. Methods: First, interactions parameters of the atoms of 5-FU were quantified from the DREIDING force field. Second, the storage capacity of BNNT (8,8) was simulated to count the number of drugs 5-FU encapsulated inside the cavity of the nanotubes. In terms of the encapsulation process of the one drug 5-FU into nanotubes, it was clarified that the drug 5-FU was more rapidly adsorbed into the cavity of the BNNT compared with the CNT due to the higher van der Waals (vdW) interaction energy between the drug and the BNNT. Results: The obtained values of free energy confirmed that the encapsulation process of the drug inside the CNT and BNNT occurred spontaneously with the free energies of −14 and −25 kcal·mol<sup>−1</sup>, respectively. Discussion: However, the lower value of the free energy in the system containing the BNNT unraveled more stability of the encapsulated drug inside the cavity of the BNNT comparing the system having CNT. The encapsulation of Fluorouracil (5-FU) anti-cancer chemotherapy drug (commercial name: Adrucil<sup>®</sup>) into CNT (8,8) and BNNT (8,8) with the length of 20 Å in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation.https://www.mdpi.com/1420-3049/26/16/4920drug deliverycarbon nanotubesboron nitride nanotubeschemotherapydrug delivery systemmolecular dynamics |
| spellingShingle | Maryam Zarghami Dehaghani Farrokh Yousefi S. Mohammad Sajadi Muhammad Tajammal Munir Otman Abida Sajjad Habibzadeh Amin Hamed Mashhadzadeh Navid Rabiee Ebrahim Mostafavi Mohammad Reza Saeb Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) Molecules drug delivery carbon nanotubes boron nitride nanotubes chemotherapy drug delivery system molecular dynamics |
| title | Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) |
| title_full | Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) |
| title_fullStr | Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) |
| title_full_unstemmed | Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) |
| title_short | Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) |
| title_sort | theoretical encapsulation of fluorouracil 5 fu anti cancer chemotherapy drug into carbon nanotubes cnt and boron nitride nanotubes bnnt |
| topic | drug delivery carbon nanotubes boron nitride nanotubes chemotherapy drug delivery system molecular dynamics |
| url | https://www.mdpi.com/1420-3049/26/16/4920 |
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