光谱法和分子对接方法对吡虫啉与人血清白蛋白相互作用的热力学研究

来源 :中国化学会第三届全国生物物理化学会议暨国际华人生物物理化学发展论坛 | 被引量 : 0次 | 上传用户:liongliong503
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
  吡虫啉是一种内吸传导性杀虫剂,药效表现为昆虫神经毒素.它属于一类被称为新烟碱的化学药品,其作用于昆虫的中枢神经系统,而对哺乳动物表现出较低毒性[1].在模拟人体生理条件下,综合利用荧光光谱、紫外吸收光谱、圆二色谱和分子模拟等方法,研究了吡虫啉(IMI)和人血清白蛋白(HSA)的相互作用.荧光光谱和紫外吸收光谱的分析表明:吡虫啉能有效猝灭HSA的内源荧光,Stern-Volmer猝灭常数Ksv和有效猝灭常数Ka均随着温度的升高而减小,HSA的吸收光谱也在IMI加入之后发生变化,IMI对HSA相互作用生成了复合物,猝灭机制属于静态猝灭[2,3];通过计算相应的热力学参数,可知两者之间的相互作用是一个吉布斯自由能降低的自发过程,且二者之间的主要作用力类型为氢键和范德华力;位点竞争实验和分子模拟(Fig.1)的结果表明:吡虫啉在HSA的主要结合位置为site Ⅰ 位点.圆二色谱、同步荧光光谱和三维荧光的分析发现:吡虫啉使HSA的构象发生了改变.
其他文献
Genetically encoded calcium biosensors are valuable tools in cell biology and neuroscience.A FRET-based calcium biosensor Cameleon has received a great deal of optimization since it was released in 19
Tetraphenylethylene (TPE),an archetypal luminogen with aggregation-induced emission (AIE),was grafted to a salt-responsive peptide to yield a yet luminescent hydrogelator.After testing different param
Chemical cross-linking provides an effective avenue to reduce the conformational entropy of polypeptide chains and hence has become a popular method to induce or force structural formation in peptides
More and more evidences have shown that many biological important processes are related to the conformation and assembly state of specific gone,involved proteins and enzymes.In this report,we summariz
会议
There are different types of membrane proteins in a cellular membrane,and most of them must correctly assemble into appropriate clusters for their cellular functions.In this work,we suggest a physical
双模态影像技术(如MR/CT、PET/CT等)能进一步提高疾病诊断的准确度.已经有文献报道采用Gd螯合剂修饰的纳米金颗粒可以实现CT/MR双模态造影[1-3].发展新型的、价廉易得的多功能纳米造影剂仍然是目前影像诊断学和纳米医学研究的热点.在本研究中,我们采用聚乙二醇(PEG)和DOTA(一种钆螯合剂)部分修饰的超支化聚乙烯亚胺(PEI)高分子为基础平台,通过在其内部包裹合成纳米金颗粒用于CT成像
MD simulation of the polyalanine,17-residue helix (pdb:2I9M) and leucine zipper are carried out based on two set of atomic charges,the standard AMBER charge and the dynamically adjusted polarized prot
会议
A combined QM/MM protocol for the simulation of resonance Raman spectra of protein and peptides has been proposed and implemented [1].The divide and conquer strategy was applied to incorporate the loc
高度有序的多肽链纳米结构的形成是分子间各种相互作用协同的结果.我们采用粗化模型和蒙特卡罗模拟方法研究了多肽链侧链间的疏水相互作用强度对其自组装结构的影响.发现随着疏水相互作用强度和温度的变化,多肽链可以形成各种自组装结构,展现出丰富的相行为.这表明多肽链自组装结构和形貌可以通过改变疏水作用强度和温度来调控.我们的模拟结果可以为设计基于多肽链纤维结构的新型纳米生物材料提供理论依据.
Using molecular dynamics simulation technique,we compared several commonly used ion-water models on describing the microscopic structure and dynamic in the KSCN aqueous solutions.Results are compared
会议