CAJ | 학술논문

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。
채용거정칙몽특잡라방법,대신형서대간기완마취약———이불미재금속-유궤골가재료( MOFs)중적부재성능진행료모의연구。선용함Fe, Mg화Ti등금속중심적5충생물상용성량호적MOFs진행연구,결과표명,재상압하,공체적교대적재료대이불미적부재량교대,차Fe-MIL-101부재량최고,가부재상당우자신질량2배적약물。통과경향분포함수급구형분석발현,약물부재적주요작용력유경건화금속-약물상호작용。등량흡부능분석현시, Fe-MIL-53화Mg-MOF-74흡부능교강,유리우연장마취약지속석방적시간,괄용우장시간마취수술혹술후지통；이Ti-KUMOF-1, Fe-MIL-100화Fe-MIL-101칙재초기석방대량약물,후기석방량대폭도하강,괄용우급진치료。
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.