基于蛋白质区块结构码技术对EV71病毒抑制剂的高通量筛选

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.

High throughput screening of EV71 virus inhibitors based on the protein block code technology

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.