聚合物释放氧气的机械激活反应的原子模拟†。

José Cobeña-Reyes, Fakhrul H. Bhuiyan and Ashlie Martini
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引用次数: 0

摘要

单质氧分子在一些治疗应用中非常有用,这些应用涉及光激活载体分子向目标细胞释放氧气。然而,现有光激活方法的缺点促使人们开发替代方法,特别是作为氧气载体的聚合物机械分子。在此,我们介绍了基于反应分子动力学模拟的内过氧化物基聚合物研究,这种聚合物可以通过热或机械化学方式激活氧气释放。我们将聚合物加热后的模拟结果与聚合物在室温下受到压缩和剪切的模拟结果进行了比较。结果表明,在热反应和机械化学反应中,氧的释放都先于蒽环的变形。不过,在机械活化反应中,这种变形是由剪切表面的氧原子之间的化学键直接造成的,因此无需高温来启动氧释放。这些结果有助于开发不依赖光激活反应的替代治疗方案。
本文章由计算机程序翻译,如有差异,请以英文原文为准。

Atomistic simulations of mechanically activated reactions for oxygen release from polymers†

Atomistic simulations of mechanically activated reactions for oxygen release from polymers†

Singlet oxygen molecules are useful in several therapeutic applications involving photo-activated release of oxygen from carrier molecules toward targeted cells. However, the drawbacks of existing photo-activated methods encourage the development of alternatives, particularly polymer mechanophores that act as oxygen carriers. Here, we present a reactive molecular dynamics simulation-based study of an endoperoxide-based polymer for which oxygen release can be activated either thermally or mechanochemically. Simulations of the polymers heated are compared to simulations of the polymers subject to compression and shear at room temperature. Results show that oxygen release is preceded by deformation of the anthracene ring in both thermal and mechanochemical reactions. However, in the mechanically activated reaction, this deformation is imposed directly by chemical bonding between the oxygen and atoms in the shearing surfaces, eliminating the need for high temperature to initiate the oxygen release. These results could be useful in the development of alternative therapeutic protocols that do not rely on photo-activated reactions.

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