Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT) - Publikacja - MOST Wiedzy

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Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)

Abstrakt

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−1, 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®) 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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Autorzy (10)

  • Zdjęcie użytkownika Ms Maryam Zarghami Dehaghani

    Maryam Zarghami Dehaghani Ms

    • Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran 11155-4563, Iran
  • Zdjęcie użytkownika  Farrokh Yousefi

    Farrokh Yousefi

    • Department of Physics, University of Zanjan, Zanjan 45195-313, Iran
  • Zdjęcie użytkownika  S. Mohammad Sajadi

    S. Mohammad Sajadi

    • Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Erbil P.O. Box 625, Iraq
  • Zdjęcie użytkownika  Muhammad Tajammal Munir

    Muhammad Tajammal Munir

    • College of Engineering and Technology, American University of the Middle East, Egaila 54200, Kuwait
  • Zdjęcie użytkownika  Otman Abida

    Otman Abida

    • College of Engineering and Technology, American University of the Middle East, Egaila 54200, Kuwait
  • Zdjęcie użytkownika  Sajjad Habibzadeh

    Sajjad Habibzadeh

    • Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran
  • Zdjęcie użytkownika  Amin Hamed Mashhadzadeh

    Amin Hamed Mashhadzadeh

    • Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan 010000, Kazakhstan
  • Zdjęcie użytkownika  Navid Rabiee

    Navid Rabiee

    • Department of Physics, Sharif University of Technology, Tehran P.O. Box 11155-9161, Iran
  • Zdjęcie użytkownika  Ebrahim Mostafavi

    Ebrahim Mostafavi

    • Stanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, CA 94305, USA

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Informacje szczegółowe

Kategoria:
Publikacja w czasopiśmie
Typ:
artykuły w czasopismach
Opublikowano w:
MOLECULES nr 26,
ISSN: 1420-3049
Język:
angielski
Rok wydania:
2021
Opis bibliograficzny:
Zarghami Dehaghani M., Yousefi F., Sajadi S. M., Tajammal Munir M., Abida O., Habibzadeh S., Mashhadzadeh A. H., Rabiee N., Mostafavi E., Saeb M.: Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)// MOLECULES -Vol. 26,iss. 16 (2021), s.4920-
DOI:
Cyfrowy identyfikator dokumentu elektronicznego (otwiera się w nowej karcie) 10.3390/molecules26164920
Weryfikacja:
Politechnika Gdańska

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