Comparative Analysis of Mitoxantrone and Doxorubicin Interactions with Single-Walled Carbon Nanotubes Using Molecular Dynamics Simulations

Yıl 2023, Cilt: 10 Sayı: 3, 656 - 666, 30.09.2023

Muhammed Berkcan Arslan

https://doi.org/10.31202/ecjse.1345238

Öz

Cancer remains a significant global health concern, responsible for numerous deaths worldwide. Common treatment methods include surgery, radiotherapy, chemotherapy, as well as biological therapies, and targeted therapies. The field of nanotechnology has made remarkable advancements in drug delivery systems, enabling improved drug penetration and direct delivery to specific areas. These systems, known as drug delivery systems (DDSs), aim to enhance drug efficacy and safety by controlling release rate, timing, and targeted location within the body. Carbon nanotubes (CNTs) have emerged as promising materials for DDSs due to their ability to target specific sites and regulate molecule release. Mitoxantrone (MTX) and doxorubicin (DOX) are widely used chemotherapy drugs. This study uses molecular dynamics simulations to compare the interactions between these drugs and single-walled carbon nanotubes (SWCNTs). The simulation process was performed using BIOVA Materials Studio. The adsorption process of these drugs was observed in a non-aqueous simulation box to evaluate their compatibility with nanocarriers for biomedical applications. In addition, the interaction energies between drugs and nanotubes were investigated. The results indicated positively energetic interactions between anti-cancer drugs and SWCNTs, driven by π-π interactions and substantial interaction energies. While both mitoxantrone and doxorubicin effectively interacted with SWCNTs, doxorubicin demonstrated more efficient interaction.

Anahtar Kelimeler

single-walled carbon nanotubes, drug interactions, molecular dynamics, mitoxantrone, doxorubicin

Kaynakça

• [1]. A. M. Bode, Z. Dong and H. Wang, “Cancer prevention and control: alarming challenges in China,” National Science Review, vol. 3, no. 1, pp. 117-127, 2016.
• [2]. G. M. Cooper, The Cell: A Molecular Approach, 2nd ed., Sunderland (MA): Sinauer Associates, 2000.
• [3]. H. Sung, J. Ferlay, R. L. Siegel, M. Laversanne, I. Soerjomataram, A. Jemal and F. Bray, “Global cancer statistics 2020: GLOBOCAN estimates of incidence and mortality worldwide for 36 cancers in 185 countries,” CA: A Cancer Journal for Clinicians, vol. 71, no. 3, pp. 209-249, 2021.
• [4]. OECD/European Union (2018), “Mortality from cancer”, in Health at a Glance: Europe 2018: State of Health in the EU Cycle, OECD Publishing, Paris/European Union, Brussels.
• [5]. R. L. Siegel, K. D. Miller, N. S. Wagle and A. Jemal, “Cancer statistics, 2023,” CA: a cancer journal for clinicians 2023, vol. 73, no. 1, pp. 17–48, 2023.
• [6]. S. Bayda, M. Adeel, T. Tuccinardi, M. Cordani and F. Rizzolio, “The History of Nanoscience and Nanotechnology: From Chemical-Physical Applications to Nanomedicine,” Molecules, vol. 25, no. 1, pp.112, 2019.
• [7]. T. Booth and M. A. B. Baker, Nanotechnology: Building and Observing at the Nanometer Scale. In Delgoa R, Badal S, editors, Pharmacognosy: Fundamentals, Applications and Strategies. Academic Press, 2017, pp. 633-643.
• [8]. M. B. Arslan, “Synthesis of PEG coated carbon nanotubes used as drug carrier system and determinatıon of their drug delivery performances,” M.S. thesis, Dept. Chemical. Eng., Istanbul Technical University, Istanbul, Turkey, 2020.
• [9]. A. M. Holban, A.M. Grumezescu and E. Andronescu, Inorganic Nanoarchitectonics Designed for Drug Delivery and Anti-Infective Surfaces, In Surface Chemistry of Nanobiomaterials; The Netherlands, Amsterdam: Elsevier, 2016, pp. 301–327.
• [10]. W. Ahmed, A. Elhissi, V. Dhanak and K. Subramani, Carbon nanotubes: Applications in cancer therapy and drug delivery research. In Emerging nanotechnologies in dentistry: second edition, Elsevier 2018, pp. 371–389.
• [11]. M. Wong, M. Paramsothy, X.J. Xu, Y. Ren, S. Li, et al., “Physical interactions at carbon nanotube-polymer interface,” Polymer, vol. 44, no. 25, pp. 7757-7764, 2003.
• [12]. M. Al-Qattan, P. K. Deb and R. K. Tekade, “Molecular dynamics simulation strategies for designing carbon- nanotube-based targeted drug delivery,” Drug Discovery Today, vol. 23, no. 2, pp. 235-250, 2018.
• [13]. W. Zhang, Z. Zhang and Y. Zhang, “The application of carbon nanotubes in target drug delivery systems for cancer therapies,” Nanoscale Research Letters, vol. 6, no. 1, pp. 555, 2011.
• [14]. B. Mishra, B. B. Patel and S. Tiwari, “Colloidal nanocarriers: a review on formulation technology, types and applications toward targeted drug delivery,” Nanomedicine, vol. 6, no. 1, pp. 9-24, 2010.
• [15]. C.W. How, A. Rasedee, S. Manickam and R. Rosli, “Tamoxifen-loaded nanostructured lipid carrier as a drug delivery system: characterization, stability assessment and cytotoxicity,” Colloids Surf B Biointerfaces, vol. 112, pp. 393-399, 2013.
• [16]. C. Parker, R. Waters, C. Leighton, J. Hancock, R. Sutton et al., “Effect of mitoxantrone on outcome of children with first relapse of acute lymphoblastic leukaemia (ALL R3): an open-label randomised trial,” Lancet, vol. 376, no. 9757, pp. 2009-2017, 2016.
• [17]. B. G. Katzung, Cancer Chemotherapy. In Basic and clinical pharmacology, 10th ed.,. McGraw-Hill Medical Publishing Division, New York, 2006.
• [18]. N. Zhao, M. C. Woodle and A. J. Mixson, “Advances in delivery systems for doxorubicin,” Journal of Nanomedicine and Nanotechnology, vol. 9, no. 5, pp. 519, 2018.
• [19]. L. Zhang, G. Peng, J. Li, L. Liang, Z. Kong et al., “Molecular dynamics study on the configuration and arrangement of doxorubicin in carbon nanotubes,” Journal of Molecular Liquids, vol 62, pp. 295–301, 2018.
• [20]. B. M. Sparano, G. Gordon, C. Hall, M. J. Iatropoulos and J. F. Noble, “Safety assessment of new anticancer compound, mitoxantrone, in beagle dogs: Comparison with doxorubicin. II. Histologic and ultrastructural pathology,” Cancer Treatment Reports vol. 66, pp. 1145–1158, 1982.
• [21]. P. Tham, W. Dougherty, M. J. Iatropoulos, et al., “The effect of mitoxantrone treatment in beagle dogs previously treated with minimally cardiotoxic doses of doxorubicin.” The American Journal of Pathology. vol. 128, pp.121–130, 1987.
• [22]. C. J. Henry, “Toxicity and efficacy of mitoxantrone for treatment of various malignant tumors in companion animals,” Canine Practice. vol. 24, pp. 10-12, 1999.
• [23]. J. C. Allegra, T. Woodcock, S. Woolf, I. C. Henderson, S. Bryan, A. Reisman and G. Dukart, “A randomized trial comparing mitoxantrone with doxorubicin in patients with stage IV breast cancer,” Investigational New Drugs, vol. 3, pp.153–161, 1985
• [24]. R. S. Katiyar, P. K. Jha, “Molecular simulations in drug delivery: Opportunities and challenges,” Wiley Interdisciplinary Reviews: Computational Molecular Science, vol. 8, no. 4, pp. e1358, 2018.
• [25]. Z. Shariatinia, Molecular Dynamics Simulations on Drug Delivery Systems, in Modeling and Control of Drug Delivery Systems, ed. A. T. Azar, Academic Press, 2021, pp. 153–182.
• [26]. J. K. Patra, G. Das, L. F. Fraceto et al., “Nano based drug delivery systems: recent developments and future prospects,” Journal of Nanobiotechnology vol. 16, no. 1, pp. 71, 2018.
• [27]. C. Rungnim, U. Arsawang, T. Rungrotmongkol and S. Hannongbua. “Molecular dynamics properties of varying amounts of the anticancer drug gemcitabine inside an open-ended single-walled carbon nanotube,” Chemical Physics Letters, vol. 550, pp. 99-103, 2012.
• [28]. P. D. Akkuş and A. Ö. Kürkçüoğlu Levitas. "Molecular dynamics simulations of adsorption of long pyrene-PEG chains on a thin carbon nanotube," Turkish Journal of Chemistry, vol. 43, no. 4, pp. 1159-1169, 2019.
• [29]. S. Sharma, P. Kumar and R. Chandra, “Mechanical and Thermal Properties Of Graphene-Carbon Nanotube-Reinforced Metal Matrix Composites: A Molecular Dynamics Study,” Journal of Composite Materials, vol. 51, pp. 3299–3313, 2016.
• [30]. X. H. Fan, B. Xu, Y. Xu, J. Li, L. Shi et al. “Application of Materials Studio Modeling in Crystal Stucture,” Advanced Materials Research, vol. 706-798, pp. 7-10, 2013.
• [31]. G. Ciofani and V. Mattoli, Boron Nitride Nanotubes in Nanomedicine. Norwich, NY, USA: William Andrew Publishing, 2016.