Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes,Journal of Chemical Information and Modeling

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Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes
Journal of Chemical Information and Modeling ( IF 5.6 ) Pub Date : 2018-06-01 00:00:00 , DOI: 10.1021/acs.jcim.8b00193
Myungshim Kang ₁ , Kaushik Chakraborty ₁ , Sharon M Loverde _{1,

2}

Affiliation

We report here on long-time all-atomistic molecular dynamics simulations of functional supramolecular nanotubes composed by the self-assembly of peptide-drug amphiphiles (DAs). These DAs have been shown to possess an inherently high drug loading of the hydrophobic anticancer drug camptothecin. We probe the self-assembly mechanism from random with ∼0.4 μs molecular dynamics simulations. Furthermore, we also computationally characterize the interfacial structure, directionality of π–π stacking, and water dynamics within several peptide-drug nanotubes with diameters consistent with the reported experimental nanotube diameter. Insight gained should inform the future design of these novel anticancer drug delivery systems.

中文翻译：

超分子抗癌纳米管的分子动力学模拟

我们在这里报告了由肽-药物两亲物（DA）自组装组成的功能性超分子纳米管的长期全原子分子动力学模拟。这些 DA 已被证明具有固有的疏水性抗癌药物喜树碱的高载药量。我们通过 ∼0.4 μs 分子动力学模拟来探索随机自组装机制。此外，我们还通过计算表征了几个肽药物纳米管内的界面结构、π-π堆积的方向性和水动力学，其直径与报道的实验纳米管直径一致。获得的见解将为这些新型抗癌药物输送系统的未来设计提供信息。

更新日期：2018-06-01

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