《光谱法结合分子模拟分析乳铁蛋白与药物恩诺沙星的互作分子机理 Interaction Characteristics of Enrofloxacin Binding with Bovine Lactoferrin Using Spectroscopy and Molecular Modeling》.pdfVIP

第32卷第9期 分析测试学报 V01．32No．9 2013年9月 FENXICESHI ofInstrumental 1062～1068 XUEBAO JournalAnalysis 光谱法结合分子模拟分析乳铁蛋白 与药物恩诺沙星的互作分子机理 郭 明8，范文翔，鲁小旺 浙江农林大学化学系，浙江临安311300 BLF分子构象的影响，并模拟EFLX—BLF结合反应的分子模型。结果表明，药物分子与牛乳铁蛋白的相互 作用表现为动态结合过程，结合强度适中，EFLX与BLF分子的结合距离r值较小，说明发生了能量转移现 象。EFLX影响BLF的结构域微区构象，降低结合位域的疏水性。荧光相图技术解析出EFLX与BLF反应构 象型态的变迁为“二态模型”。EFLX—BLF的热力学参数表明两者间是以氢键和范德华力为主的分子间作 用。分子建模结果显示，EFLX与BLF的相互作用主要为氢键和范德华力，兼有疏水作用力。计算机分子模 拟与实验测试获得了一致性结果。 关键词：牛乳铁蛋白；恩诺沙星；光谱实验；分子模拟 中图分类号：0657．63；$482．3文献标识码：A 文章编号：1004—4957 2013 09—1062—08 doi：10．3969／j．issn．1004—4957．2013．09．006 InteractionCharacteristicsofEnrofloxacinwith BovineLactofe rrin Binding andMolecular UsingSpectroscopy Modeling GUO Ming’，FANWen-xiang，LUXiao—wang of DepartmentChemistry，ZhejiangAgriculture＆Forestry 311300，China University，Lin’an combinationof Abstract：A andmolecular wasusedtochar- spectralexperiment modelingtechniques acterizethe mechanismbetween bovine binding enrofloxacin EFLX and transfer and were constants，energy binding paremetersthermodynamicparametersinvestigated．The EFLX influenceof onmolecularconformationofBLFandtllemolecularmodelsofEFLX—BLFwere observedandestablished．Theresultsshowedthat exitedbetweenEFLXandBLF dynamic quenching withmoderatebond．Thevalueof theoccurrenceof bindingdistances r waslow，indicating energy transfer．Thehadconformationeffecton resultedinthedecreaseof drug BLF，which hydrophobic environmentofthe domainin totheobtmned binding BLF．According thermodynamicparameters， themaininteractionforces EFLX betweenandBLFwere bondsandVanderWaalsforces． hydrogen Theresultsofmolecular revealedthat bondsandVanderWaalsforcesarethe modeling hydrogen in main forcestheEFLX—BLF with binding system，combininghydrophobie was inthe referenceforthe ofmo- modelingagreed experimentresults，whichprovided study helpful lecularreactionmechanismofthe withbovinelaetoferrin． quinolonesbinding words：bovine Key lactoferrin；enrofloxacin；spectralexperiment；molecularmodeling 迄今为止，蛋白质与药物分子间的研究主要针对血清白蛋白，涉及其它蛋白质的研究报道