Understanding of protomers/deprotomers by combining mass spectrometry and computation
Multifunctional compounds may form different prototropic isomers under different conditions, which are known as protomers/deprotomers. In biological systems, these protomer/deprotomer isomers affect the interaction modes and conformational landscape between compounds and enzymes and thus present dif...
Gespeichert in:
| Veröffentlicht in: | Analytical and bioanalytical chemistry 2023-07, Vol.415 (18), p.3847-3862 |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artikel |
| Sprache: | eng |
| Schlagworte: | |
| Online-Zugang: | Volltext |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| container_end_page | 3862 |
|---|---|
| container_issue | 18 |
| container_start_page | 3847 |
| container_title | Analytical and bioanalytical chemistry |
| container_volume | 415 |
| creator | Fu, Dali Habtegabir, Sara Girmay Wang, Haodong Feng, Shijie Han, Yehua |
| description | Multifunctional compounds may form different prototropic isomers under different conditions, which are known as protomers/deprotomers. In biological systems, these protomer/deprotomer isomers affect the interaction modes and conformational landscape between compounds and enzymes and thus present different biological activities. Study on protomers/deprotomers is essentially the study on the acidity/basicity of each intramolecular functional group and its effect on molecular structure. In recent years, the combination of mass spectrometry (MS) and computational chemistry has been proven to be a powerful and effective means to study prototropic isomers. MS-based technologies are developed to discriminate and characterize protomers/deprotomers to provide structural information and monitor transformations, showing great superiority than other experimental methods. Computational chemistry is used to predict the thermodynamic stability of protomers/deprotomers, provide the simulated MS/MS spectra, infrared spectra, and calculate collision cross-section values. By comparing the theoretical data with the corresponding experimental results, the researchers can not only determine the protomer/deprotomer structure, but also investigate the structure–activity relationship in a given system. This review covers various MS methods and theoretical calculations and their devotion to isomer discrimination, structure identification, conformational transformation, and phase transition investigation of protomers/deprotomers. |
| doi_str_mv | 10.1007/s00216-023-04574-1 |
| format | Article |
| fullrecord | <record><control><sourceid>gale_proqu</sourceid><recordid>TN_cdi_proquest_miscellaneous_2773115061</recordid><sourceformat>XML</sourceformat><sourcesystem>PC</sourcesystem><galeid>A756433863</galeid><sourcerecordid>A756433863</sourcerecordid><originalsourceid>FETCH-LOGICAL-c414t-98728019dd4d197a7ca769367fc1e93a0dcfdc7317c88990acc588153312af0e3</originalsourceid><addsrcrecordid>eNp9kUtrGzEUhUVpqPP6A12UgW6yGUdX0uixNCaPQqCbeC1kSWMmeCRX0iz87yt3UheyKFrocs93LgcOQl8BLwFjcZ8xJsBbTGiLWSdYC5_QJXCQLeEd_nyeGVmgq5zfMIZOAv-CFpQLKphSl2izCc6nXExwQ9g1sW8OKZY41t298-e52R4bG8ftEE7UaHJu8sHbkqpa0rGp9pN-mIopQww36KI3--xv3_9rtHl8eF0_ty8_n36sVy-tZcBKq6QgEoNyjjlQwghrBFc1XG_BK2qws72zgoKwUiqFjbWdlNBRCsT02NNrdDffrUF_TT4XPQ7Z-v3eBB-nrImoZugwh4p-_4C-xSmFmk4TSRllSlJeqeVM7cze6yH0sSRj63N-HGwMvh_qfiU6ziiVnFYDmQ02xZyT7_UhDaNJRw1Yn1rSc0u6tqT_tKRPWb69Z5m2o3dny99aKkBnIFcp7Hz6F_Y_Z38Dd6idEA</addsrcrecordid><sourcetype>Aggregation Database</sourcetype><iscdi>true</iscdi><recordtype>article</recordtype><pqid>2834349836</pqid></control><display><type>article</type><title>Understanding of protomers/deprotomers by combining mass spectrometry and computation</title><source>SpringerNature Journals</source><creator>Fu, Dali ; Habtegabir, Sara Girmay ; Wang, Haodong ; Feng, Shijie ; Han, Yehua</creator><creatorcontrib>Fu, Dali ; Habtegabir, Sara Girmay ; Wang, Haodong ; Feng, Shijie ; Han, Yehua</creatorcontrib><description>Multifunctional compounds may form different prototropic isomers under different conditions, which are known as protomers/deprotomers. In biological systems, these protomer/deprotomer isomers affect the interaction modes and conformational landscape between compounds and enzymes and thus present different biological activities. Study on protomers/deprotomers is essentially the study on the acidity/basicity of each intramolecular functional group and its effect on molecular structure. In recent years, the combination of mass spectrometry (MS) and computational chemistry has been proven to be a powerful and effective means to study prototropic isomers. MS-based technologies are developed to discriminate and characterize protomers/deprotomers to provide structural information and monitor transformations, showing great superiority than other experimental methods. Computational chemistry is used to predict the thermodynamic stability of protomers/deprotomers, provide the simulated MS/MS spectra, infrared spectra, and calculate collision cross-section values. By comparing the theoretical data with the corresponding experimental results, the researchers can not only determine the protomer/deprotomer structure, but also investigate the structure–activity relationship in a given system. This review covers various MS methods and theoretical calculations and their devotion to isomer discrimination, structure identification, conformational transformation, and phase transition investigation of protomers/deprotomers.</description><identifier>ISSN: 1618-2642</identifier><identifier>EISSN: 1618-2650</identifier><identifier>DOI: 10.1007/s00216-023-04574-1</identifier><identifier>PMID: 36737499</identifier><language>eng</language><publisher>Berlin/Heidelberg: Springer Berlin Heidelberg</publisher><subject>Acidity ; Analysis ; Analytical Chemistry ; Basicity ; Biochemistry ; Characterization and Evaluation of Materials ; Chemistry ; Chemistry and Materials Science ; Collision dynamics ; Computational chemistry ; Computer applications ; Critical Review ; Experimental methods ; Food Science ; Functional groups ; Identification and classification ; Infrared spectra ; Isomerism ; Isomers ; Laboratory Medicine ; Mass spectrometry ; Mass spectroscopy ; Mathematical analysis ; Methods ; Molecular Conformation ; Molecular Structure ; Monitoring/Environmental Analysis ; Phase transitions ; Properties ; Protein Subunits - chemistry ; Research methodology ; Scientific imaging ; Structure ; Tandem Mass Spectrometry - methods ; Young Investigators in (Bio-)Analytical Chemistry 2023</subject><ispartof>Analytical and bioanalytical chemistry, 2023-07, Vol.415 (18), p.3847-3862</ispartof><rights>Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.</rights><rights>2023. Springer-Verlag GmbH Germany, part of Springer Nature.</rights><rights>COPYRIGHT 2023 Springer</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-c414t-98728019dd4d197a7ca769367fc1e93a0dcfdc7317c88990acc588153312af0e3</citedby><cites>FETCH-LOGICAL-c414t-98728019dd4d197a7ca769367fc1e93a0dcfdc7317c88990acc588153312af0e3</cites></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://link.springer.com/content/pdf/10.1007/s00216-023-04574-1$$EPDF$$P50$$Gspringer$$H</linktopdf><linktohtml>$$Uhttps://link.springer.com/10.1007/s00216-023-04574-1$$EHTML$$P50$$Gspringer$$H</linktohtml><link.rule.ids>314,780,784,27924,27925,41488,42557,51319</link.rule.ids><backlink>$$Uhttps://www.ncbi.nlm.nih.gov/pubmed/36737499$$D View this record in MEDLINE/PubMed$$Hfree_for_read</backlink></links><search><creatorcontrib>Fu, Dali</creatorcontrib><creatorcontrib>Habtegabir, Sara Girmay</creatorcontrib><creatorcontrib>Wang, Haodong</creatorcontrib><creatorcontrib>Feng, Shijie</creatorcontrib><creatorcontrib>Han, Yehua</creatorcontrib><title>Understanding of protomers/deprotomers by combining mass spectrometry and computation</title><title>Analytical and bioanalytical chemistry</title><addtitle>Anal Bioanal Chem</addtitle><addtitle>Anal Bioanal Chem</addtitle><description>Multifunctional compounds may form different prototropic isomers under different conditions, which are known as protomers/deprotomers. In biological systems, these protomer/deprotomer isomers affect the interaction modes and conformational landscape between compounds and enzymes and thus present different biological activities. Study on protomers/deprotomers is essentially the study on the acidity/basicity of each intramolecular functional group and its effect on molecular structure. In recent years, the combination of mass spectrometry (MS) and computational chemistry has been proven to be a powerful and effective means to study prototropic isomers. MS-based technologies are developed to discriminate and characterize protomers/deprotomers to provide structural information and monitor transformations, showing great superiority than other experimental methods. Computational chemistry is used to predict the thermodynamic stability of protomers/deprotomers, provide the simulated MS/MS spectra, infrared spectra, and calculate collision cross-section values. By comparing the theoretical data with the corresponding experimental results, the researchers can not only determine the protomer/deprotomer structure, but also investigate the structure–activity relationship in a given system. This review covers various MS methods and theoretical calculations and their devotion to isomer discrimination, structure identification, conformational transformation, and phase transition investigation of protomers/deprotomers.</description><subject>Acidity</subject><subject>Analysis</subject><subject>Analytical Chemistry</subject><subject>Basicity</subject><subject>Biochemistry</subject><subject>Characterization and Evaluation of Materials</subject><subject>Chemistry</subject><subject>Chemistry and Materials Science</subject><subject>Collision dynamics</subject><subject>Computational chemistry</subject><subject>Computer applications</subject><subject>Critical Review</subject><subject>Experimental methods</subject><subject>Food Science</subject><subject>Functional groups</subject><subject>Identification and classification</subject><subject>Infrared spectra</subject><subject>Isomerism</subject><subject>Isomers</subject><subject>Laboratory Medicine</subject><subject>Mass spectrometry</subject><subject>Mass spectroscopy</subject><subject>Mathematical analysis</subject><subject>Methods</subject><subject>Molecular Conformation</subject><subject>Molecular Structure</subject><subject>Monitoring/Environmental Analysis</subject><subject>Phase transitions</subject><subject>Properties</subject><subject>Protein Subunits - chemistry</subject><subject>Research methodology</subject><subject>Scientific imaging</subject><subject>Structure</subject><subject>Tandem Mass Spectrometry - methods</subject><subject>Young Investigators in (Bio-)Analytical Chemistry 2023</subject><issn>1618-2642</issn><issn>1618-2650</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>2023</creationdate><recordtype>article</recordtype><sourceid>ABUWG</sourceid><sourceid>AFKRA</sourceid><sourceid>AZQEC</sourceid><sourceid>BENPR</sourceid><sourceid>CCPQU</sourceid><sourceid>DWQXO</sourceid><sourceid>GNUQQ</sourceid><recordid>eNp9kUtrGzEUhUVpqPP6A12UgW6yGUdX0uixNCaPQqCbeC1kSWMmeCRX0iz87yt3UheyKFrocs93LgcOQl8BLwFjcZ8xJsBbTGiLWSdYC5_QJXCQLeEd_nyeGVmgq5zfMIZOAv-CFpQLKphSl2izCc6nXExwQ9g1sW8OKZY41t298-e52R4bG8ftEE7UaHJu8sHbkqpa0rGp9pN-mIopQww36KI3--xv3_9rtHl8eF0_ty8_n36sVy-tZcBKq6QgEoNyjjlQwghrBFc1XG_BK2qws72zgoKwUiqFjbWdlNBRCsT02NNrdDffrUF_TT4XPQ7Z-v3eBB-nrImoZugwh4p-_4C-xSmFmk4TSRllSlJeqeVM7cze6yH0sSRj63N-HGwMvh_qfiU6ziiVnFYDmQ02xZyT7_UhDaNJRw1Yn1rSc0u6tqT_tKRPWb69Z5m2o3dny99aKkBnIFcp7Hz6F_Y_Z38Dd6idEA</recordid><startdate>20230701</startdate><enddate>20230701</enddate><creator>Fu, Dali</creator><creator>Habtegabir, Sara Girmay</creator><creator>Wang, Haodong</creator><creator>Feng, Shijie</creator><creator>Han, Yehua</creator><general>Springer Berlin Heidelberg</general><general>Springer</general><general>Springer Nature B.V</general><scope>NPM</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>3V.</scope><scope>7QF</scope><scope>7QO</scope><scope>7QQ</scope><scope>7SC</scope><scope>7SE</scope><scope>7SP</scope><scope>7SR</scope><scope>7TA</scope><scope>7TB</scope><scope>7U5</scope><scope>7U7</scope><scope>7X7</scope><scope>7XB</scope><scope>88E</scope><scope>8BQ</scope><scope>8FD</scope><scope>8FE</scope><scope>8FG</scope><scope>8FH</scope><scope>8FI</scope><scope>8FJ</scope><scope>8FK</scope><scope>ABJCF</scope><scope>ABUWG</scope><scope>AFKRA</scope><scope>AZQEC</scope><scope>BBNVY</scope><scope>BENPR</scope><scope>BGLVJ</scope><scope>BHPHI</scope><scope>C1K</scope><scope>CCPQU</scope><scope>D1I</scope><scope>DWQXO</scope><scope>F28</scope><scope>FR3</scope><scope>FYUFA</scope><scope>GHDGH</scope><scope>GNUQQ</scope><scope>H8D</scope><scope>H8G</scope><scope>HCIFZ</scope><scope>JG9</scope><scope>JQ2</scope><scope>K9.</scope><scope>KB.</scope><scope>KR7</scope><scope>L7M</scope><scope>LK8</scope><scope>L~C</scope><scope>L~D</scope><scope>M0S</scope><scope>M1P</scope><scope>M7P</scope><scope>P64</scope><scope>PDBOC</scope><scope>PQEST</scope><scope>PQQKQ</scope><scope>PQUKI</scope><scope>7X8</scope></search><sort><creationdate>20230701</creationdate><title>Understanding of protomers/deprotomers by combining mass spectrometry and computation</title><author>Fu, Dali ; Habtegabir, Sara Girmay ; Wang, Haodong ; Feng, Shijie ; Han, Yehua</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-c414t-98728019dd4d197a7ca769367fc1e93a0dcfdc7317c88990acc588153312af0e3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>2023</creationdate><topic>Acidity</topic><topic>Analysis</topic><topic>Analytical Chemistry</topic><topic>Basicity</topic><topic>Biochemistry</topic><topic>Characterization and Evaluation of Materials</topic><topic>Chemistry</topic><topic>Chemistry and Materials Science</topic><topic>Collision dynamics</topic><topic>Computational chemistry</topic><topic>Computer applications</topic><topic>Critical Review</topic><topic>Experimental methods</topic><topic>Food Science</topic><topic>Functional groups</topic><topic>Identification and classification</topic><topic>Infrared spectra</topic><topic>Isomerism</topic><topic>Isomers</topic><topic>Laboratory Medicine</topic><topic>Mass spectrometry</topic><topic>Mass spectroscopy</topic><topic>Mathematical analysis</topic><topic>Methods</topic><topic>Molecular Conformation</topic><topic>Molecular Structure</topic><topic>Monitoring/Environmental Analysis</topic><topic>Phase transitions</topic><topic>Properties</topic><topic>Protein Subunits - chemistry</topic><topic>Research methodology</topic><topic>Scientific imaging</topic><topic>Structure</topic><topic>Tandem Mass Spectrometry - methods</topic><topic>Young Investigators in (Bio-)Analytical Chemistry 2023</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Fu, Dali</creatorcontrib><creatorcontrib>Habtegabir, Sara Girmay</creatorcontrib><creatorcontrib>Wang, Haodong</creatorcontrib><creatorcontrib>Feng, Shijie</creatorcontrib><creatorcontrib>Han, Yehua</creatorcontrib><collection>PubMed</collection><collection>CrossRef</collection><collection>ProQuest Central (Corporate)</collection><collection>Aluminium Industry Abstracts</collection><collection>Biotechnology Research Abstracts</collection><collection>Ceramic Abstracts</collection><collection>Computer and Information Systems Abstracts</collection><collection>Corrosion Abstracts</collection><collection>Electronics & Communications Abstracts</collection><collection>Engineered Materials Abstracts</collection><collection>Materials Business File</collection><collection>Mechanical & Transportation Engineering Abstracts</collection><collection>Solid State and Superconductivity Abstracts</collection><collection>Toxicology Abstracts</collection><collection>Health & Medical Collection</collection><collection>ProQuest Central (purchase pre-March 2016)</collection><collection>Medical Database (Alumni Edition)</collection><collection>METADEX</collection><collection>Technology Research Database</collection><collection>ProQuest SciTech Collection</collection><collection>ProQuest Technology Collection</collection><collection>ProQuest Natural Science Collection</collection><collection>Hospital Premium Collection</collection><collection>Hospital Premium Collection (Alumni Edition)</collection><collection>ProQuest Central (Alumni) (purchase pre-March 2016)</collection><collection>Materials Science & Engineering Collection</collection><collection>ProQuest Central (Alumni Edition)</collection><collection>ProQuest Central UK/Ireland</collection><collection>ProQuest Central Essentials</collection><collection>Biological Science Collection</collection><collection>ProQuest Central</collection><collection>Technology Collection</collection><collection>Natural Science Collection</collection><collection>Environmental Sciences and Pollution Management</collection><collection>ProQuest One Community College</collection><collection>ProQuest Materials Science Collection</collection><collection>ProQuest Central Korea</collection><collection>ANTE: Abstracts in New Technology & Engineering</collection><collection>Engineering Research Database</collection><collection>Health Research Premium Collection</collection><collection>Health Research Premium Collection (Alumni)</collection><collection>ProQuest Central Student</collection><collection>Aerospace Database</collection><collection>Copper Technical Reference Library</collection><collection>SciTech Premium Collection</collection><collection>Materials Research Database</collection><collection>ProQuest Computer Science Collection</collection><collection>ProQuest Health & Medical Complete (Alumni)</collection><collection>Materials Science Database</collection><collection>Civil Engineering Abstracts</collection><collection>Advanced Technologies Database with Aerospace</collection><collection>ProQuest Biological Science Collection</collection><collection>Computer and Information Systems Abstracts Academic</collection><collection>Computer and Information Systems Abstracts Professional</collection><collection>Health & Medical Collection (Alumni Edition)</collection><collection>Medical Database</collection><collection>Biological Science Database</collection><collection>Biotechnology and BioEngineering Abstracts</collection><collection>Materials Science Collection</collection><collection>ProQuest One Academic Eastern Edition (DO NOT USE)</collection><collection>ProQuest One Academic</collection><collection>ProQuest One Academic UKI Edition</collection><collection>MEDLINE - Academic</collection><jtitle>Analytical and bioanalytical chemistry</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Fu, Dali</au><au>Habtegabir, Sara Girmay</au><au>Wang, Haodong</au><au>Feng, Shijie</au><au>Han, Yehua</au><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Understanding of protomers/deprotomers by combining mass spectrometry and computation</atitle><jtitle>Analytical and bioanalytical chemistry</jtitle><stitle>Anal Bioanal Chem</stitle><addtitle>Anal Bioanal Chem</addtitle><date>2023-07-01</date><risdate>2023</risdate><volume>415</volume><issue>18</issue><spage>3847</spage><epage>3862</epage><pages>3847-3862</pages><issn>1618-2642</issn><eissn>1618-2650</eissn><abstract>Multifunctional compounds may form different prototropic isomers under different conditions, which are known as protomers/deprotomers. In biological systems, these protomer/deprotomer isomers affect the interaction modes and conformational landscape between compounds and enzymes and thus present different biological activities. Study on protomers/deprotomers is essentially the study on the acidity/basicity of each intramolecular functional group and its effect on molecular structure. In recent years, the combination of mass spectrometry (MS) and computational chemistry has been proven to be a powerful and effective means to study prototropic isomers. MS-based technologies are developed to discriminate and characterize protomers/deprotomers to provide structural information and monitor transformations, showing great superiority than other experimental methods. Computational chemistry is used to predict the thermodynamic stability of protomers/deprotomers, provide the simulated MS/MS spectra, infrared spectra, and calculate collision cross-section values. By comparing the theoretical data with the corresponding experimental results, the researchers can not only determine the protomer/deprotomer structure, but also investigate the structure–activity relationship in a given system. This review covers various MS methods and theoretical calculations and their devotion to isomer discrimination, structure identification, conformational transformation, and phase transition investigation of protomers/deprotomers.</abstract><cop>Berlin/Heidelberg</cop><pub>Springer Berlin Heidelberg</pub><pmid>36737499</pmid><doi>10.1007/s00216-023-04574-1</doi><tpages>16</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 1618-2642 |
| ispartof | Analytical and bioanalytical chemistry, 2023-07, Vol.415 (18), p.3847-3862 |
| issn | 1618-2642 1618-2650 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_2773115061 |
| source | SpringerNature Journals |
| subjects | Acidity Analysis Analytical Chemistry Basicity Biochemistry Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Collision dynamics Computational chemistry Computer applications Critical Review Experimental methods Food Science Functional groups Identification and classification Infrared spectra Isomerism Isomers Laboratory Medicine Mass spectrometry Mass spectroscopy Mathematical analysis Methods Molecular Conformation Molecular Structure Monitoring/Environmental Analysis Phase transitions Properties Protein Subunits - chemistry Research methodology Scientific imaging Structure Tandem Mass Spectrometry - methods Young Investigators in (Bio-)Analytical Chemistry 2023 |
| title | Understanding of protomers/deprotomers by combining mass spectrometry and computation |
| url | https://sfx.bib-bvb.de/sfx_tum?ctx_ver=Z39.88-2004&ctx_enc=info:ofi/enc:UTF-8&ctx_tim=2024-12-19T07%3A10%3A08IST&url_ver=Z39.88-2004&url_ctx_fmt=infofi/fmt:kev:mtx:ctx&rfr_id=info:sid/primo.exlibrisgroup.com:primo3-Article-gale_proqu&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.genre=article&rft.atitle=Understanding%20of%20protomers/deprotomers%20by%20combining%20mass%20spectrometry%20and%20computation&rft.jtitle=Analytical%20and%20bioanalytical%20chemistry&rft.au=Fu,%20Dali&rft.date=2023-07-01&rft.volume=415&rft.issue=18&rft.spage=3847&rft.epage=3862&rft.pages=3847-3862&rft.issn=1618-2642&rft.eissn=1618-2650&rft_id=info:doi/10.1007/s00216-023-04574-1&rft_dat=%3Cgale_proqu%3EA756433863%3C/gale_proqu%3E%3Curl%3E%3C/url%3E&disable_directlink=true&sfx.directlink=off&sfx.report_link=0&rft_id=info:oai/&rft_pqid=2834349836&rft_id=info:pmid/36737499&rft_galeid=A756433863&rfr_iscdi=true |