高等学校化学学报 ›› 2014, Vol. 35 ›› Issue (12): 2638.doi: 10.7503/cjcu20140652

• 物理化学 • 上一篇    下一篇

生物相容性金属-有机骨架材料负载药物的分子模拟

乔智威1,2, 李理波1, 周健1()   

  1. 1. 华南理工大学化学与化工学院, 广东省绿色化学产品技术重点实验室
    2. 轻工与食品学院, 制浆造纸工程国家重点实验室, 广州 510640
  • 收稿日期:2014-07-14 出版日期:2014-12-10 发布日期:2014-11-29
  • 作者简介:联系人简介: 周 健, 男, 博士, 教授, 博士生导师, 主要从事分子模拟研究. E-mail:jianzhou@scut.edu.cn
  • 基金资助:
    国家自然科学基金(批准号: 91334202, 21376089)、 中央高校基本科研业务费专项资金(批准号: 2014ZB0012)、 中国博士后科学基金(批准号: 2014M560663)和制浆造纸工程国家重点实验室开放基金(批准号: 201444)资助

Molecular Simulations of Bio-compatible Metal-organic Frameworks for Drug Carrier Application

QIAO Zhiwei1,2, LI Libo1, ZHOU Jian1,*()   

  1. 1. School of Chemistry and Chemical Engineering, Guangdong Provincial Key Lab for Green Chemical Product Technology,2. State Key Laboratory of Pulp and Paper Engineering, South China University of Technology, Guangzhou 510640, China
  • Received:2014-07-14 Online:2014-12-10 Published:2014-11-29
  • Contact: ZHOU Jian E-mail:jianzhou@scut.edu.cn
  • Supported by:
    † Supported by the National Natural Science Foundation of China(Nos.91334202, 21376089), the Fundamental Research Funds for the Central Universities(No.2014ZB0012), the China Postdoctoral Science Foundation(No.2014M560663) and the State Key Laboratory of Pulp and Paper Engineering Foundation, China(No.201444)

摘要:

采用巨正则蒙特卡罗方法, 对新型卤代羟基烷麻醉药——异氟醚在金属-有机骨架材料(MOFs)中的负载性能进行了模拟研究. 选用含Fe, Mg和Ti等金属中心的5种生物相容性良好的MOFs进行研究, 结果表明, 在常压下, 孔体积较大的材料对异氟醚的负载量较大, 且Fe-MIL-101负载量最高, 可负载相当于自身质量2倍的药物. 通过径向分布函数及构型分析发现, 药物负载的主要作用力有氢键和金属-药物相互作用. 等量吸附能分析显示, Fe-MIL-53和Mg-MOF-74吸附能较强, 有利于延长麻醉药持续释放的时间, 适用于长时间麻醉手术或术后止痛; 而Ti-KUMOF-1, Fe-MIL-100和Fe-MIL-101则在初期释放大量药物, 后期释放量大幅度下降, 适用于急诊治疗.

关键词: 吸附, 金属-有机骨架, 分子模拟, 药物负载, 异氟醚

Abstract:

Adsorption and delivery of new haloalkane anesthetics——isoflurane by metal-organic frameworks(MOFs) as drug carriers were studied with the grand canonical Monte Carlo(GCMC) method. Five bio-compatible MOFs with metal centers of Fe, Mg or Ti were studied. Simulation results demonstrate that the loading of isoflurane increases with the pore volume of MOFs. In the atmospheric pressure(105 Pa), Fe-MIL-101 has the highest loading, which is twice as the mass of itself. According to radial distribution function(RDF) and configuration snapshot analysis, the main driving forces for isoflurane loading are hydrogen bonding and metal-drug interactions. It is shown that the adsorption energies of Fe-MIL-53 and Mg-MOF-74 are constant when drug loading changes, which may lead to a long-time stable release for anesthetics, and might be suitable for long time operation or postoperative pain relief; Ti-KUMOF-1, Fe-MIL-100 and Fe-MIL-10 tend to release a large amount of drugs quickly, which may be suitable for immediate anesthesia of emergency.

Key words: Adsorption, Metal-organic framework(MOF), Molecular simulation, Drug delivery, Isoflurane

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