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Discovery of pulmonary fibrosis inhibitor targeting TGF-b RI in Polygonum cuspidatum by high resolution mass spectrometry with in silico strategy

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Journal of Pharmaceutical Analysis 2022年第6期12卷 860-868页

作者： Huarong Xu Jiameng Qu Jian Wang Kefei Han Qing Li Wenchuan Bi Ran Liu National and Local Joint Engineering Laboratory for Key Technology of Chinese Material Medica Quality Control School of PharmacyShenyang Pharmaceutical UniversityShenyang110016China School of Traditional Chinese Material Medica Shenyang Pharmaceutical UniversityShenyang110016China Key Laboratory of Structure-Based Drug Design&Discovery of Ministry of Education Shenyang Pharmaceutical UniversityShenyang110016China Health Science Center Department of Pharmacy Shenzhen UniversityShenzhenGuangdong518118China

Pulmonary fibrosis(PF)is an irreversible lung disease that is characterized by excessive scar tissue with a poor median survival rate of 2-3 *** inhibition of transforming growth factor-β receptor type-I(TGF-β RI)by an appropriate drug may provide a promising strategy for the treatment of this *** cuspidatum(PC)is a well-known traditional Chinese herbal medicine which has an anti-PF ***,a combination of high resolution mass spectrometry with an in silico strategy was developed as a new method to search for potential chemical ingredients of PC that target the TGF-β *** on this strategy,a total of 24 ingredients were ***,absorption,distribution,metabolism,and excretion(ADME)-related properties were subsequently predicted to exclude compounds with potentially undesirable pharmacokinetics *** docking studies on TGF-β RI were adopted to discover new PF ***,a compound that exists in PC known as resveratrol was proven to have excellent biological activity on TGF-β RI,with an IC_(50) of 2.211 μM in ***,the complex formed through molecular docking was tested via molecular dynamics simulations,which revealed that resveratrol had strong interactions with residues of TGF-β *** study revealed that resveratrol has significant potential as a treatment for PF due to its ability to target TGF-β *** addition,this research demonstrated the exploration of natural products with excellent biological activities toward specific targets via high resolution mass spectrometry in combination with in silico technology is a promising strategy for the discovery of novel drugs.

关键词： Polygonum cuspidatum Pulmonary fibrosis TGF-βreceptor type-I Resveratrol high resolution mass spectrometry Molecular docking

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Software-aided detection and structural characterization of cyclic peptide metabolites in biological matrix by high-resolution mass spectrometry

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Journal of Pharmaceutical Analysis 2020年第3期10卷 240-246页

作者： Ming Yao Tingting Cai Eva Duchoslav Li Ma Xu Guo Mingshe Zhu Pharmaceutical Candidate Optimization Bristol-Myers SquibbPrincetonNJUSA XenoBiotic Labs WuXi AppTecNanjingChina SCIEX ConcordONL4K 4V8Canada massDefect Technologies PrincetonNJUSA

Compared to their linear counterparts,cyclic peptides show better biological activities,such as antibacterial,immunosuppressive,and anti-tumor activities,and pharmaceutical properties due to their conformational ***,cyclic peptides could form numerous putative metabolites from potential hydrolytic cleavages and their fragments are very difficult to *** characteristics pose a great challenge when analyzing metabolites of cyclic peptides by mass *** study was to assess and apply a software-aided analytical workflow for the detection and structural characterization of cyclic peptide *** and atrial natriuretic peptide(ANP)as model cyclic peptides were incubated with trypsin/chymotrypsin and/or rat liver S9,followed by data acquisition using TripleTOF?*** full-scan MS and MS/MS datasets were automatically processed through a combination of targeted and untargeted peak finding ***/MS spectra of predicted metabolites were interrogated against putative metabolite sequences,in light of a,b,y and internal fragment *** resulting fragment assignments led to the confirmation and ranking of the metabolite sequences and identification of metabolic *** a result,29 metabolites with linear or cyclic structures were detected in the insulin incubation with the hydrolytic *** of twenty insulin metabolites were further determined,which were consistent with the hydrolytic sites of these *** the same manner,multiple metabolites of insulin and ANP formed in rat liver S9 incubation were detected and structurally characterized,some of which have not been previously *** results demonstrated the utility of software-aided data processing tool in detection and identification of cyclic peptide metabolites.

关键词： Atrial natriuretic peptide Metabolism of cyclic peptide high resolution mass spectrometry Insulin Software-aided data processing

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Development of an automatic measurement system using atmospheric pressure photoionization ultrahigh-resolution mass spectrometry and application for on-line analysis of particulate matter

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Journal of Environmental Sciences 2024年第4期138卷 516-530页

作者： Yayuan Dong Ranran Liu Ling Xie Xiaole Pan Yele Sun Lin Wu ZifaWang State Key Laboratory of Atmospheric Boundary Layer Physics and Atmospheric Chemistry Institute of Atmospheric PhysicsChinese Academy of SciencesBeijing 100029China College of Earth and Planetary Sciences University of Chinese Academy of SciencesBeijing 100049China Center for Excellence in Regional Atmospheric Environment Chinese Academy of SciencesInstitute of Urban EnvironmentXiamen 361021China

On-line chemical characterization of atmospheric particulate matter(PM)with soft ionization technique and ultrahigh-resolution mass spectrometry(UHRMS)provides molecular information of organic constituents in real *** we describe the development and application of an automatic measurement system that incorporates PM_(2.5)sampling,thermal desorption,atmospheric pressure photoionization,and UHRMS *** formulas of detected organic compounds were deducted from the accurate(±10 ppm)molecular weights obtained at a mass resolution of 100,000,allowing the identification of small organic compounds in PM_(2.5).Detection efficiencies of 28 standard compounds were determined and we found a high sensitivity and selectivity towards organic amines with limits of detection below 10 *** a proof of principle,PM_(2.5)samples collected off-line in winter in the urban area of Beijing were analyzed using the Ionization Module and HRMS of the *** automatic system was then applied to conduct on-line measurements during the summer time at a time resolution of 2 *** detected organic compounds comprised mainly CHON and CHN compounds below 350 m/*** seasonal variations in elemental composition were observed with shorter carbon backbones and higher O/C ratios in summer than that in *** result is consistent with stronger photochemical reactions and thus a higher oxidation state of organics in *** variation in signal intensity of each formula provides crucial information to reveal its source and formation *** summary,the automatic measurement system serves as an important tool for the on-line characterization and identification of organic species in PM_(2.5).

关键词： PM_(2.5) Chemical composition On-line measurement technique high resolution mass spectrometry

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Degradation of duloxetine: Identification of transformation products by UHPLC-ESI(+)-HRMS/MS,in silico toxicity and wastewater analysis

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Journal of Environmental Sciences 2019年第8期31卷 113-123页

作者： Rodrigo A.Osawa Ana P.Carvalho Olinda C.Monteiro M.Conceicao Oliveira M.Helena Florêncio Centro de Química e Bioquímica Faculdade de Ciências Universidade de Lisboa Laboratório de FTICR e Espectrometria de massa Estrutural Faculdade de Ciências Universidade de Lisboa Centro de Química Estrutural Instituto Superior Técnico Universidade de Lisboa

Duloxetine(DUL), an antidepressant drug, has been detected in surface water and wastewater effluents, however, there is little information on the formation of its transformation products(TPs). In this work, hydrolysis, photodegradation(UV irradiation) and chlorination experiments were performed on spiked distillated water, under controlled experimental conditions to simulate abiotic processes that can occur in the environment and wastewater treatment plants(WWTPs). Eleven TPs, nine from reaction with UV light and two from chlorine contact, were formed and detected by ultra-high performance liquid chromatography coupled to quadrupole time-of-flight mass spectrometry, and nine of them had their chemical structures elucidated upon analyses of their fragmentation patterns in MS/MS spectra. The formation and degradation of the TPs were observed. The parent compound was completely degraded after30 min in photodegradation and after 24 hr in chlorination. Almost all TPs were completely degraded in the experiments. The ecotoxicity and mutagenicity of the TPs were predicted based on several in silico models and it was found that a few of these products presented more ecotoxicity than DUL itself and six TPs showed positive mutagenicity. Finally, wastewater samples were analyzed and DUL and one TP, possibly formed by chlorination process, were detected in the effluent, which showed that WWTP not only did not remove DUL, but also formed a TP.

关键词： high resolution mass spectrometry Duloxetine Degradation processes Transformation products Wastewater analysis In silico toxicity

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Application of Fourier transform ion cyclotron resonance mass spectrometry in molecular characterization of dissolved organic matter

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Science China Earth Sciences 2022年第12期65卷 2219-2236页

作者： Chen HE Ding HE Chunmao CHEN Quan SHI State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing 102249China Department of Ocean Science and Hong Kong Branch of the Southern Marine Science and Engineering Guangdong Laboratory(Guangzhou) The Hong Kong University of Science and TechnologyHong Kong 999077China

Dissolved organic matter(DOM)plays an important role in the global carbon cycle,and an in-depth analysis of its chemical composition is fundamental to the study of its environmental and biogeochemical behavior and *** is a complex mixture of organic substances,and determining its molecular composition is a long-standing challenge in the field of analytical *** development and application of Fourier transform ion cyclotron resonance mass spectrometry(FT-ICR MS)has enabled the identification of the chemical composition of DOM at the molecular *** paper summarizes progress made in the molecular characterization of DOM based on the FT-ICR MS technique,including DOM sample pretreatment methods,mass spectrometry ionization techniques,data acquisition,data processing and presentation,and molecular structure *** on the work done by the instrument at the State Key Laboratory of Heavy Oil Processing in the China University of Petroleum,Beijing,we introduce applications of FT-ICR MS in the fields of earth science,environmental science and engineering,and look ahead to further research directions in the future.

关键词： Dissolved organic matter FT-ICR MS Molecular composition Recalcitrant dissolved organic matter high resolution mass spectrometry

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Emerging frontier technologies for food safety analysis and risk assessment

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Journal of Integrative Agriculture 2015年第11期14卷 2231-2242页

作者： DONG Yi-yang LIU Jia-hui WANG Sai CHEN Qi-long GUO Tian-yang ZHANG Li-ya JIN Yong SU Hai-jia TAN Tian-wei Beijing Key Laboratory of Bioprocess College of Life Science and TechnologyBeijing University of Chemical Technology Institute of Food Safety Chinese Academy of Inspection and Quarantine

Access to security and safe food is a basic human necessity and essential for a sustainable world. To perform hi-end rood safety analysis and risk assessment with state of the art technologies is of utmost importance thereof. With applications as exemplified by microfiuidic immunoassay, aptasensor, direct analysis in real time, high resolution mass spectrometry, benchmark dose and chemical specific adjustment factor, this review presents frontier food safety analysis and risk assessment technologies, from which both food quality and public health will benefit undoubtedly in a foreseeable future.

关键词： food safety microfluidic immunoassay aptasensor direct analysis in real time high resolution mass spectrometry benchmark dose chemical specific adjustment factor

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Evaluation and optimization of analytical procedure and sample preparation for polar Streptomyces albus J1074 metabolome profiling

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Synthetic and Systems Biotechnology 2022年第3期7卷 949-957页

作者： Shuai Fu Ziheng An Liangliang Wu Zilei Xiang Zixin Deng Ran Liu Tiangang Liu Key Laboratory of Combinatorial Biosynthesis and Drug Discovery Ministry of Education and School of Pharmaceutical SciencesWuhan UniversityWuhan430072Hubei ProvinceChina Hubei Engineering Laboratory for Synthetic Microbiology Wuhan Institute of BiotechnologyWuhan430075Hubei ProvinceChina State Key Laboratory of Microbial Metabolism Joint International Research Laboratory of Metabolic and Developmental SciencesSchool of Life Sciences and BiotechnologyShanghai Jiao Tong UniversityShanghai200030China CAS Key Laboratory of Quantitative Engineering Biology Shenzhen Institute of Synthetic BiologyShenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhenGuangdong518055China

Metabolomics is an essential discipline in omics technology that promotes research on the biology of microbial *** albus J1074 is a model organism used in fundamental research and industrial ***,a comprehensive and standardized method for analyzing the metabolome of *** J1074 is yet to be ***,we comprehensively evaluated and optimized the analytical procedure and sample preparation for profiling polar metabolites using hydrophilic interaction liquid chromatography(HILIC)coupled with high-resolution mass spectrometry(HRMS).We systematically examined the HILIC columns,quenching solutions,sample-to-quenching ratios,and extraction ***,the optimal protocol was used to investigate the dynamic intracellular polar metabolite profile of the engineered *** J1074 strains during spinosad(spinosyn A and spinosyn D)fermentation.A total of 3648 compounds were detected,and 83 metabolites were matched to the *** intracellular metabolomic profiles of engineered *** J1074 strains(ADE-AP and OE3)were detected;furthermore,their metabolomes in different stages were analyzed to reveal the reasons for their differences in their spinosad production,as well as the current metabolic limitation of heterologous spinosad production in *** *** HILIC-HRMS method is a valuable tool for investigating polar metabolomes,and provides a reference methodology to study other Streptomyces metabolomes.

关键词： Metabolomics Streptomyces Spinosad Hydrophilic interaction liquid chromatography high resolution mass spectrometry

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Occurrence of pharmaceutical and personal care products(PPCPs)in wastewater and receiving waters in South Africa using LC-Orbitrap™MS

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Emerging Contaminants 2020年第1期6卷 250-258页

作者： Vimbai Mhuka Simiso Dube Mathew M.Nindi Department of Chemistry The Science CampusCollege of ScienceEngineering and TechnologyUniversity of South AfricaFlorida CampusCnr Christiaan de Wet&Pioneer AvenueFlorida1709South Africa

There is continued interest in the occurrence and monitoring of emerging contaminants(ECs)in wastewater treatment plants(WWTPs)to assess their potential impact when released into the *** objective of this study was to determine the occurrence of pharmaceutical and personal care products(PPCPs)in WWTP influents and effluents and receiving river waters in Pretoria,South *** screening and identification of PPCPs in the samples was done using liquid chromatography(LC)coupled with high resolution mass spectrometry(HRMS)Orbitrap™HRMS,after clean-up and preconcentration with Waters Oasis®hydrophilic-lipophilic-balanced(HLB)solid phase extraction(SPE)*** the 156 target analytes screened in the study,120 could be satisfactorily determined under the study conditions,with 71 and 73 compounds being detected and quantified in the influent and effluent samples,*** in the influents ranged fromhighest concentrations were recorded for estradiol(2.45 mgL^-1),ibuprofen(1.03 mgL^-1)and efavirenz(0.58 mgL^-1).The highest mean concentrations(above 0.5 mgL^-1)recorded in the river water samples were for ibuprofen,(4.14 mgL^-1downstream;3.19 mgL^-1upstream),caffeine(2.98 mgL^-1downstream;1.42 mgL^-1upstream),paraxanthine(1.22 mgL^-1downstream;0.798 mgL^-1upstream).Analysis of river water samples also revealed that PPCP contamination in the river system cannot be solely attributed to the WWTP ***-four compounds presented in this study are reported for the first time in South African surface waters.

关键词： Emerging contaminants high resolution mass spectrometry Orbitrap Pharmaceutical personal care products Environmental waters

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负离子电喷雾-傅里叶变换离子回旋共振质谱分析辽河原油中的环烷酸

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分析测试学报 2007年第Z1期26卷 317-320页

作者：史权侯读杰陆小泉周寅驰赵锁奇中国地质大学(北京)能源学院北京100083 中国石油大学(北京)重质油国家重点实验室北京102200

Naphthenic acids (NAs) are complex mixtures of carboxylic acids that are responsible for the corrosivity of the crude oil with high total acid number(TAN).NAs are difficult to analyze due to their complexity and the lack of commercially available NA *** paper describes the use of negative-ion electrospray ionization Fourier transform ion cyclotron resonance mass spectrometry (ESI FT-ICR MS) for the analysis of NAs in Liaohe heavy crude ***-ICR MS resolves thousands of species in a single mass spectrum allowing for unambiguous determination of elemental composition.O2 classes (with two O heteroatoms in one molecule) and their carbon number (revealing the extent of alkylation) distribution were detailedly *** find that 2-5 rings NAs is the dominate component of acidic compounds in Liaohe crude oil,espasically with a high abundance of steroid acids and hopanoic ***-ESI-FTMS is very well suited to the characterization of naphthenic acids within a crude oil *** of the nature of the naphthenic acids present provides vital information,such as the acids’ sizes and composition.

关键词： FTMS high resolution mass spectrometry Naphthenic acids

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石油组分高分辨质谱的数据处理

石油组分高分辨质谱的数据处理

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2008年全国有机质谱学术会议

作者：史权董智勇张亚和赵锁奇徐春明中国石油大学(北京)重质油国家重点实验室

傅立叶变换离子回旋共振质谱技术(FT-ICR MS)近年来被用于石油组分分析,其超高质量分辨率实现了在数百个质量单位范围内石油组分质谱峰的完全分离,一张谱图中可同时存在数千个质谱峰,鉴定这些质谱峰是高分辨质谱分析中的一项十分重要的... 详细信息

傅立叶变换离子回旋共振质谱技术(FT-ICR MS)近年来被用于石油组分分析,其超高质量分辨率实现了在数百个质量单位范围内石油组分质谱峰的完全分离,一张谱图中可同时存在数千个质谱峰,鉴定这些质谱峰是高分辨质谱分析中的一项十分重要的工作。

关键词： FT-ICR MS high resolution mass spectrometry data processing

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