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首页> 外文会议>Nanotechnology 2009 : Technical proceedings >Modeling Polymer-Drug Interactions in Biodegradable Tyrosine-Derived Nanospheres Using Molecular Dynamics Simulations and Docking Studies
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Modeling Polymer-Drug Interactions in Biodegradable Tyrosine-Derived Nanospheres Using Molecular Dynamics Simulations and Docking Studies

机译：使用分子动力学模拟和对接研究对可生物降解的酪氨酸衍生的纳米球中的聚合物-药物相互作用进行建模

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摘要

The intensive labor and high cost of developing new vehicles for controlled drug delivery highlights the need for a change in their discovery process. Predictive computational models can be used to accelerate the selection process of lead candidates from large polymer libraries prior to their synthesis and biological characterization. Tyrosine-derived nanospheres composed of an ABA-type block copolymer, where the A blocks are poly (ethylene glycol) and the B-blocks are hydrophobic low molecular weight polyarylates, have previously shown an effective binding to lipophilic drugs [1]. To better understand the interaction and binding affinity of drugs with these nanospheres, we have developed a computational method that combines Molecular Dynamics (MD) simulations and docking studies. Preliminary results demonstrate the feasibility of the proposed model and the predicted relative binding affinity is in agreement with experimental values.
机译：开发用于控制药物输送的新载体的劳动密集型和高昂的成本凸显了需要改变其发现过程。可以使用预测性计算模型来加快从大型聚合物库中进行铅候选物的合成和生物学表征之前的选择过程。酪氨酸衍生的纳米球由ABA型嵌段共聚物组成，其中A嵌段为聚（乙二醇），B嵌段为疏水性低分子量聚芳基化物，先前已显示出与亲脂性药物的有效结合[1]。为了更好地理解药物与这些纳米球的相互作用和结合亲和力，我们开发了一种结合了分子动力学（MD）模拟和对接研究的计算方法。初步结果证明了该模型的可行性，预测的相对结合亲和力与实验值一致。

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  • 来源
  • 会议地点 Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston TX(US);Houston
  • 作者

    Aurora D. Costache; Larisa Sheihet; Krishna Zaveri; Doyle D. Knight; Joachim Kohn;

  • 作者单位

    New Jersey Center for Biomaterials, Rutgers - The State University of New Jersey, Piscataway, NJ, 08854;

    New Jersey Center for Biomaterials, Rutgers - The State University of New Jersey, Piscataway, NJ, 08854;

    New Jersey Center for Biomaterials, Rutgers - The State University of New Jersey, Piscataway, NJ, 08854;

    Center for Computational Design, Rutgers - The State University of New Jersey, Piscataway, NJ, 08854;

    New Jersey Center for Biomaterials, Rutgers - The State University of New Jersey, Piscataway, NJ, 08854;

  • 会议组织
  • 原文格式 PDF
  • 正文语种 eng
  • 中图分类 特种结构材料;
  • 关键词

    drug delivery; molecular dynamic simulations (MD); docking;

    机译：药物输送；分子动力学模拟（MD）；对接;

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