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在纯和化C240富勒烯中限定的西斯的输送:一个分子动力学模拟研究研究

Mohammad Javad Soleymani¹, Mohsen Abbaspour¹, Hamed Akbarzadeh²

¹Dep. of Chemistry, Hakim Sabzevari University, Sabzevar, Iran.

Journal of molecular graphics & modelling

|April 15, 2025

概括

化C192N48富勒是纳米药物输送的理想选择,在较低的温度下促进的释放. 兴奋剂富勒为药物输送应用提供了可控制的方法.

科学领域:

计算化学计算化学
材料科学材料科学材料科学
纳米技术纳米技术

背景情况:

富勒因其独特的结构性质而被探索为药物输送的纳米载体.
控制封装药物从富勒载体释放的过程对于有效的治疗应用至关重要.
具有异质原子的多富勒烯可以改变它们的稳定性和与封装分子的相互作用.

研究的目的:

为了研究从与水和二氧化碳分子封装的C240富勒伦中依赖温度释放的西斯.
评估,和对富勒烯稳定性和药物释放温度的影响.
为高效的纳米药物递送系统确定最佳的富勒伦结构.

主要方法:

用分子动力学模拟来研究在纯和合富勒伦 (C240,C233B7,C233N7,C233Si7,C192B48,C192N48,C192Si48) 中的西斯普拉丁输送.
在310K至450K的温度下进行模拟,以确定键断裂和释放温度.
分析包括评估富勒烯的结构完整性,药物分子释放和西斯的自我扩散.

主要成果:

纯C240富勒在模拟温度范围内没有表现出键断裂或药物释放.
用剂合的富勒,特别是C192N48,对分解的抵抗性降低,并在较低的温度下促进药物释放.
西斯的自我扩散在C192N48富勒烯中是最高的,表明增强的移动性和释放潜力.

结论:

兴奋剂富勒伦是一种有效的策略来调整它们的稳定性,并促进药物释放的控制.
化C192N48富勒烯显示出作为一种纳米载体的显著前景,可用于西斯的输送.
这些发现支持在先进的纳米药物递送系统中使用C192N48烯.

关键词:

C(240) 富勒是一种烯.兴奋剂的使用兴奋剂的使用药物输送是药物输送的过程.分子动力学模拟的模拟.

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