高等学校化学学报Issue(12)：2638-2644,7.DOI:10.7503/cjcu20140652
生物相容性金属-有机骨架材料负载药物的分子模拟
Molecular Simulations of Bio-compatible Metal-organic Frameworks for Drug Carrier Application
摘要
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-com-patible 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.关键词
吸附/金属-有机骨架/分子模拟/药物负载/异氟醚Key words
Adsorption/Metal-organic framework( MOF)/Molecular simulation/Drug delivery/Isoflurane分类
化学化工引用本文复制引用
乔智威,李理波,周健..生物相容性金属-有机骨架材料负载药物的分子模拟[J].高等学校化学学报,2014,(12):2638-2644,7.基金项目
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.覮 Supported by the National Natural Science Foundation of China(Nos.91334202,21376089), the Fundamental Research Funds for the Cen-tral Universities(No.2014ZB0012), the China Postdoctoral Science Foundation(No.2014M560663) and the State Key Laboratory of Pulp and Pa-per Engineering Foundation, China(No.201444) （批准号:91334202,21376089）
