CAJ | 학술논문

目的运用蛋白质区块结构码技术对EV71病毒抑制剂进行筛选.方法从-PDB数据库中提取EV71病毒的复合物晶体结构.通过使用蛋白质区块结构码技术和Discovery Studio Visualizer软件对PDB数据库中含有12种不同小分子化合物的EV71蛋白晶体结构的靶点区进行分析.分别采用不同EV71病毒蛋白的三类靶点片段所在的蛋白A链扫描晶体结构一维码数据库以期发现和EV71病毒蛋白靶点结构相似的新的靶蛋白.靶点结构相似的靶蛋白所作用的小分子可能成为EV71病毒的抑制剂.结果 POLG蛋白和EV71病毒蛋白靶点结构相似,两种POLG蛋白的抑制剂CHEMBL216000,CHEMBL222234可能成为EV71病毒的抑制剂.结论从药物靶点结构角度阐述了小分子化合物和EV71病毒蛋白的作用机理.通过靶点结构序列的比对挖掘新的靶蛋白,进而为EV71病毒抑制剂的开发提供有益的线索.
목적 운용단백질구괴결구마기술대EV71병독억제제진행사선.방법 종-PDB수거고중제취EV71병독적복합물정체결구.통과사용단백질구괴결구마기술화Discovery Studio Visualizer연건대PDB수거고중함유12충불동소분자화합물적EV71단백정체결구적파점구진행분석.분별채용불동EV71병독단백적삼류파점편단소재적단백A련소묘정체결구일유마수거고이기발현화EV71병독단백파점결구상사적신적파단백.파점결구상사적파단백소작용적소분자가능성위EV71병독적억제제.결과 POLG단백화EV71병독단백파점결구상사,량충POLG단백적억제제CHEMBL216000,CHEMBL222234가능성위EV71병독적억제제.결론 종약물파점결구각도천술료소분자화합물화EV71병독단백적작용궤리.통과파점결구서렬적비대알굴신적파단백,진이위EV71병독억제제적개발제공유익적선색.
Objective To screen the EV71 virus inhibitors by using protein block code technology.Methods The complex crystal structures of EV71 virus were extracted from the PDB database.The binding sites areas of the EV71 complex crystal structures which hold 12 chemical compounds were analyzed by protein block code technology and Discovery Studio Visualizer software.Use of three classes of EV71 target fragments to scan total protein of one-dimensional codes database in order to find the new targets which were similar to the EV71 virus proteins.The chemical compound which interact with the new target may be the inhibitors of EV71 virus.Result The binding site structures of POLG proteins were similar to the EV71 virus proteins.The two inhibitors,CHEMBL216000 and CHEMBL222234,of the POLG protein may be the inhibitors of EV71 virus.Conclusion The article made an explanation of the interaction mechanism of the EV71 virus proteins and the chemical compounds from a drug-target view.It also provides useful clues for the development of new EV71 inhibitors.