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.
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.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2014年第12期2638-2644,共7页
Chemical Journal of Chinese Universities
基金
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)
制浆造纸工程国家重点实验室开放基金(批准号:201444)资助~~
作者简介
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
