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Molecular dynamics simulations of loading and unloading of drug molecule bortezomib on graphene nanosheets

机译：石墨烯纳米液中药物分子Bortezomib装载和卸载的分子动力学模拟

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摘要

Graphene has been regarded as one of the most hopeful candidates for transporting drugs to target cells because of its huge surface area and high cellular uptake. In this work, we performed molecular dynamics simulations to investigate the potential application of graphene as a substrate to carry and deliver drug molecules. Bortezomib (BOR) was selected as a model drug, as its atomic structure and polarity are suitable to be adsorbed on pristine graphene (PG) and graphene oxide (GO). First, BOR molecules are loaded on graphene surface to form graphene-BOR complexes, then these complexes readily enter the lipid bilayer and finally BOR releases from graphene surface into the membrane. The entry of graphene-BOR complexes into the membrane is mainly driven by the hydrophobic interactions between lipid tails and the basal plane of nanosheets, while the electrostatic interaction between the polar groups of BOR and lipid headgroups contributes to the release of BOR from graphene into the membrane. Different from PG, BOR molecules are hard to remove from GO surface after the complex enters the lipid bilayer. The electrostatic attraction from the oxygen-containing groups enhances the binding of BOR on GO. Potential of mean force calculations confirm that BOR on GO has lower free energy than it adsorbed on PG surface. The results indicate that the adsorption intensity and release rate of graphene nanosheets can be tuned by oxidation and electrification, and graphene served as substrate to transport and release particular drug molecules is feasible.
机译：由于其巨大的表面积和高细胞摄取，石墨烯被认为是将药物传输给靶细胞的最有希望的候选人之一。在这项工作中，我们进行了分子动力学模拟，以研究石墨烯作为携带和输送药物分子的潜在应用。选择Bortezomib（BOR）作为模型药物，因为其原子结构和极性适合于原始石墨烯（PG）和氧化石墨烯（GO）上吸附。首先，将硼分子装载在石墨烯表面上以形成石墨烯 - 硼络合物，然后这些配合物容易进入脂质双层，最后将硼从石墨烯表面释放到膜中。将石墨烯 - 硼络合物进入膜的进入主要由脂尾和纳米片的基底平面之间的疏水相互作用驱动，而BOR和脂质头组的极性基团之间的静电相互作用有助于将BOR从石墨烯释放到膜。在复合物进入脂质双层之后，与PG不同于PG，硼分子很难从去表面移除。含氧基团的静电吸引可增强BOR ON GO的结合。平均力计算的潜力证实，Bor On Go的自由能量低于吸附在PG表面上的可自由能。结果表明，石墨烯纳米片的吸附强度和释放速率可以通过氧化和电气化调节，并且石墨烯作为底物作为输送和释放特定药物分子是可行的。

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  • 来源
    《RSC Advances》 |2020年第15期|共7页
  • 作者

    Zeng Songwei; Ji Yu; Shen Yue; Zhu Ruiyao; Wang Xiaogang; Chen Liang; Chen Junlang;

  • 作者单位

    Zhejiang A&

    F Univ Sch Informat &

    Ind Linan 311300 Peoples R China;

    Zhejiang A&

    F Univ Dept Opt Engn Linan 311300 Peoples R China;

    Zhejiang A&

    F Univ Dept Opt Engn Linan 311300 Peoples R China;

    Zhejiang A&

    F Univ Dept Opt Engn Linan 311300 Peoples R China;

    Zhejiang A&

    F Univ Dept Opt Engn Linan 311300 Peoples R China;

    Zhejiang A&

    F Univ Dept Opt Engn Linan 311300 Peoples R China;

    Zhejiang A&

    F Univ Sch Informat &

    Ind Linan 311300 Peoples R China;

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  • 正文语种 eng
  • 中图分类 化学;
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