Theoretical encapsulation of fluorouracil (5-fu) anti-cancer chemotherapy drug into carbon nanotubes (cnt) and boron nitride nanotubes (bnnt)
Zarghami Dehaghani M. Yousefi F. Sajadi S.M. Tajammal Munir M. Abida O. Habibzadeh S. Mashhadzadeh A.H. Rabiee N. Mostafavi E. Saeb M.R.
2 August 2021MDPI AG
Molecules
2021#26Issue 16
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.
Anti-cancer drug , Boron nitride nanotubes , Carbon nanotubes , Chemotherapy , DREIDING force field , Drug delivery , Drug delivery system , Fluorouracil , Molecular dynamics
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Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran, 11155-4563, Iran
Department of Physics, University of Zanjan, Zanjan, 45195-313, Iran
Department of Nutrition, Cihan University-Erbil, Kurdistan Region, P.O. Box 625, Erbil, Iraq
Department of Phytochemistry, SRC, Soran University, P.O. Box 624, Soran, Iraq
College of Engineering and Technology, American University of the Middle East, Egaila, 54200, Kuwait
Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran, 1591639675, Iran
Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan, 010000, Kazakhstan
Department of Physics, Sharif University of Technology, P.O. Box 11155-9161, Tehran, Iran
Stanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, 94305, CA, United States
Department of Medicine, Stanford University School of Medicine, Stanford, 94305, CA, United States
Department of Polymer Technology, Faculty of Chemistry, Gdańsk University of Technology, G. Narutowicza 11/12, Gdańsk, 80-233, Poland
Center of Excellence in Electrochemistry
Department of Physics
Department of Nutrition
Department of Phytochemistry
College of Engineering and Technology
Department of Chemical Engineering
Mechanical and Aerospace Engineering
Department of Physics
Stanford Cardiovascular Institute
Department of Medicine
Department of Polymer Technology
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