采用GNPS-分子网络技术快速发掘天然除草剂aspterric acid类似物  

Rapid discovery of the analogs of natural herbicide aspterric acid using GNPS molecular networking technology

作　　者：陈敏 缪莉[1] 张立奎[1] CHEN Min;MIAO Li;ZHANG Likui(College of Environmental Science and Engineering,Yangzhou University,Yangzhou 225127,China)

机构地区：[1]扬州大学环境科学与工程学院,江苏扬州225127

出　　处：《实验技术与管理》2025年第3期80-87,共8页Experimental Technology and Management

基　　金：国家自然科学基金项目(81703411);大学生创新创业训练计划项目(XCX20230629)。

摘　　要：传统的天然产物研究缺乏有效的导向分离技术,导致分离的盲目性、随机性和重复性,极大地浪费了人力和资源。该实验将“天然产物化学”中的前沿科研成果与新技术相结合,设计大学生创新综合实验。以“Global Natural Products Social Molecular Networking(GNPS)-分子网络”技术为指导,从海洋真菌Penicillium javanicum HK1-22发酵产物中靶向发掘天然除草剂aspterric acid类似物。实验内容包括真菌的发酵与提取、产物的液质联用(LC-MS/MS)测试、分子网络构建与结构预测,以及化合物的导向分离与结构表征。该实验采用GNPS-分子网络可视化技术,帮助学生直观“看到”待分离的靶标化合物,激发了他们的科研兴趣,提升了实践创新能力。[Objective]Owing to the lack of effective,guided separation technology in traditional natural product research,the separation work is blind,random,and repetitive,which greatly wastes manpower and resources.Tandem mass spectrum–molecular networking based on the open-source database of Global Natural Products Social Molecular Networking(GNPS)is an effective strategy for rapidly identifying known natural products and discovering novel structures.Aspterric acid(AA)is a natural herbicide,a novel target discovered from the strain of Aspergillus terreus,that has aroused widespread attention.This comprehensive experiment combines cutting-edge research discoveries with new technologies in the course of"Natural Product Chemistry"to design innovative experiments for college students.The analogs of AA were isolated from the marine fungus Penicillium javanicum HK1-22,guided by GNPS molecular networking technology.The results of this experiment could provide more abundant candidate template molecules for the screening of new natural herbicides.[Methods]This fungus was fermented using a PDB medium on a large scale,and its secondary metabolites were then obtained by organic solvent extraction.The fungal crude extracts were analyzed using high-performance liquid chromatography and then with an automated full-dependent MS/MS scan.All MS/MS data were converted to the MZML format using the MZmine software,and molecular networks were then performed with the GNPS data analysis workflow using a spectral clustering algorithm.Analysis of curated molecular networks generated from the extracts of this fungus allowed the identification of molecular ion clusters containing AA.The comprehensive targeted isolation of AA analogs was subsequently conducted using silica gel column chromatography,Sephadex LH-20 column chromatography,and other separation methods,and their structures were elucidated via one-and two-dimensional nuclear magnetic resonance(NMR)spectroscopy,including 1H NMR,^(13)C NMR,^(1)H-^(1)H COSY,HSQC,HMBC,NOESY.Finally,the MS/MS

关 键 词：天然产物化学 导向分离 分子网络 GNPS平台 天然除草剂 

分 类 号：G642.0[文化科学—高等教育学] R914[文化科学—教育学]