质谱MRM方法开发--ABC外排蛋白指纹肽段的Insilico筛选研究  

In silico screening of fingerprint peptides of ABC efflux protein:development of mass spectrometry MRM

作　　者：彭洁 PENG Jie(Department of Pharmacy,Jiangxi Provincial People’s Hospital,The First Affiliated Hospital of Nanchang Medical College,Nanchang 330006)

机构地区：[1]江西省人民医院(南昌医学院第一附属医院)药学部,南昌330006

出　　处：《中南药学》2024年第9期2326-2331,共6页Central South Pharmacy

基　　金：江西省卫生健康委科技计划(No.202210007)。

摘　　要：目的基于质谱MRM方法开发,建立相关ABC外排蛋白P-gp、MRP1、BCRP指纹肽段的In silico筛选方法。方法运用生物信息学方法,使用Uniprot软件获取目标氨基酸序列,根据肽段选择规则进行筛选;使用Skyline软件预测肽段离子及MRM相关母离子和子离子的信息,并排除特定不确定或不稳定的氨基酸;最后采用Blast软件对候选指纹肽段进行独特性确认,最终需结合质谱检测的方法进行验证。结果成功运用生物信息学方法,选定代表各自目标蛋白的指纹肽段,结果为P-gp蛋白肽段,IATEAIENFR;MRP1蛋白肽段,EDAQVDLFR;BCRP蛋白肽段,SSLLDVLAAR。结论In silico联合质谱的MRM方法成功选定了ABC相关外排蛋白的指纹肽段,为具有肽段组成的各类蛋白类、多肽类物质检测奠定了基础。Objective To establish an In silico screening method for fingerprint peptide of ABC efflux proteins(P-gp,MRP1,and BCRP)based on mass spectrometry MRM.Methods Bioinformatics method was used to acquire fingerprint peptide.Firstly,Uniprot software was used to obtained the target amino acid sequence,and screen peptide according to exclusion rules.Skyline software was used to predict information on peptide ions and MRM-associated parent and daughter ions,and further exclude uncertain or unstable amino acids.Finally,Blast software was used to confirm the uniqueness of the candidate fingerprint peptides,and verify by mass spectrometry.Results Bioinformatics method was successfully used to select the following fingerprint peptides:P-gp protein peptide-IATEAIENFR,MRP1 protein peptide-EDAQVDLFR,and BCRP protein peptide-SSLLDVLAAR.Conclusion The fingerprint peptides of ABC efflux protein are successfully selected by In silico method combined with mass spectrometry MRM,laying a foundation for the detection of protein and polypeptide substances.

关 键 词：指纹肽段 Insilico MRM方法 ABC外排蛋白 

分 类 号：R446.6[医药卫生—诊断学]