{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,10]],"date-time":"2026-10-10T13:56:32Z","timestamp":1791640592023,"version":"4.3.4"},"reference-count":57,"publisher":"MDPI AG","issue":"16","license":[{"start":{"date-parts":[[2021,8,13]],"date-time":"2021-08-13T00:00:00Z","timestamp":1628812800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>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 \u221214 and \u221225 kcal\u00b7mol\u22121, 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\u00ae) into CNT (8,8) and BNNT (8,8) with the length of 20 \u00c5 in an aqueous solution was discussed herein applying molecular dynamics (MD) simulation.<\/jats:p>","DOI":"10.3390\/molecules26164920","type":"journal-article","created":{"date-parts":[[2021,8,15]],"date-time":"2021-08-15T22:51:27Z","timestamp":1629067887000},"page":"4920","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":45,"title":["Theoretical Encapsulation of Fluorouracil (5-FU) Anti-Cancer Chemotherapy Drug into Carbon Nanotubes (CNT) and Boron Nitride Nanotubes (BNNT)"],"prefix":"10.3390","volume":"26","author":[{"given":"Maryam","family":"Zarghami Dehaghani","sequence":"first","affiliation":[{"name":"Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran 11155-4563, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7427-5363","authenticated-orcid":false,"given":"Farrokh","family":"Yousefi","sequence":"additional","affiliation":[{"name":"Department of Physics, University of Zanjan, Zanjan 45195-313, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"S. Mohammad","family":"Sajadi","sequence":"additional","affiliation":[{"name":"Department of Nutrition, Cihan University-Erbil, Kurdistan Region, Erbil P.O. Box 625, Iraq"},{"name":"Department of Phytochemistry, SRC, Soran University, Soran P.O. Box 624, Iraq"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Muhammad","family":"Tajammal Munir","sequence":"additional","affiliation":[{"name":"College of Engineering and Technology, American University of the Middle East, Egaila 54200, Kuwait"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8722-7299","authenticated-orcid":false,"given":"Otman","family":"Abida","sequence":"additional","affiliation":[{"name":"College of Engineering and Technology, American University of the Middle East, Egaila 54200, Kuwait"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sajjad","family":"Habibzadeh","sequence":"additional","affiliation":[{"name":"Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran 1591639675, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8146-8198","authenticated-orcid":false,"given":"Amin Hamed","family":"Mashhadzadeh","sequence":"additional","affiliation":[{"name":"Mechanical and Aerospace Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Nur-Sultan 010000, Kazakhstan"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-6945-8541","authenticated-orcid":false,"given":"Navid","family":"Rabiee","sequence":"additional","affiliation":[{"name":"Department of Physics, Sharif University of Technology, Tehran P.O. Box 11155-9161, Iran"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3958-5002","authenticated-orcid":false,"given":"Ebrahim","family":"Mostafavi","sequence":"additional","affiliation":[{"name":"Stanford Cardiovascular Institute, Stanford University School of Medicine, Stanford, CA 94305, USA"},{"name":"Department of Medicine, Stanford University School of Medicine, Stanford, CA 94305, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-9907-9414","authenticated-orcid":false,"given":"Mohammad Reza","family":"Saeb","sequence":"additional","affiliation":[{"name":"Department of Polymer Technology, Faculty of Chemistry, Gda\u0144sk University of Technology, G. Narutowicza 11\/12, 80-233 Gda\u0144sk, Poland"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2021,8,13]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","unstructured":"Saberi, A., Jabbari, F., Zarrintaj, P., Saeb, M.R., and Mozafari, M. (2019). Electrically Conductive Materials: Opportunities and Challenges in Tissue Engineering. Biomolecules, 9.","DOI":"10.3390\/biom9090448"},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"137","DOI":"10.2174\/1574888X13666181002152247","article-title":"Theranostic platforms proposed for cancerous stem cells: A review","volume":"14","author":"Zarrintaj","year":"2019","journal-title":"Curr. Stem Cell Res. Ther."},{"key":"ref_3","doi-asserted-by":"crossref","first-page":"86","DOI":"10.1021\/acsabm.9b00843","article-title":"Self-Assembled Nanomaterials for Enhanced Phototherapy of Cancer","volume":"3","author":"Zhao","year":"2020","journal-title":"ACS Appl. 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