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

Muhammed Berkcan ARSLAN
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Abstract

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.
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米托蒽醌和阿霉素与单壁碳纳米管相互作用的分子动力学模拟比较分析
癌症仍然是一个重大的全球健康问题,在世界范围内造成大量死亡。常见的治疗方法包括手术、放疗、化疗,以及生物治疗和靶向治疗。纳米技术在给药系统方面取得了显著的进步,使药物渗透和直接给药到特定区域得以改善。这些系统被称为药物传递系统(dds),旨在通过控制体内的释放速度、时间和靶向位置来提高药物的疗效和安全性。碳纳米管(CNTs)由于其靶向特定位点和调节分子释放的能力而成为dds的有前途的材料。米托蒽醌(MTX)和阿霉素(DOX)是广泛使用的化疗药物。本研究使用分子动力学模拟来比较这些药物与单壁碳纳米管(SWCNTs)之间的相互作用。模拟过程使用BIOVA Materials Studio进行。在非水模拟箱中观察这些药物的吸附过程,以评估其与纳米载体的相容性,用于生物医学应用。此外,研究了药物与纳米管的相互作用能。结果表明,在π-π相互作用和大量相互作用能量的驱动下,抗癌药物与SWCNTs之间存在正能量相互作用。虽然米托蒽醌和阿霉素与SWCNTs均有效相互作用,但阿霉素表现出更有效的相互作用。
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来源期刊
El-Cezeri Journal of Science and Engineering
El-Cezeri Journal of Science and Engineering Chemical Engineering-Chemical Engineering (all)
CiteScore
1.00
自引率
0.00%
发文量
49
审稿时长
5 weeks
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