首页 > 最新文献

Natural Product Reports最新文献

英文 中文
Structural insights into the diverse prenylating capabilities of DMATS prenyltransferases DMATS异丙基转移酶不同异丙基化能力的结构见解。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2024-01-24 DOI: 10.1039/d3np00036b
Evan T. Miller , Oleg V. Tsodikov , Sylvie Garneau-Tsodikova

Covering: 2009 up to August 2023

Prenyltransferases (PTs) are involved in the primary and the secondary metabolism of plants, bacteria, and fungi, and they are key enzymes in the biosynthesis of many clinically relevant natural products (NPs). The continued biochemical and structural characterization of the soluble dimethylallyl tryptophan synthase (DMATS) PTs over the past two decades have revealed the significant promise that these enzymes hold as biocatalysts for the chemoenzymatic synthesis of novel drug leads. This is a comprehensive review of DMATSs describing the structure–function relationships that have shaped the mechanistic underpinnings of these enzymes, as well as the application of this knowledge to the engineering of DMATSs. We summarize the key findings and lessons learned from these studies over the past 14 years (2009–2023). In addition, we identify current gaps in our understanding of these fascinating enzymes.

涵盖范围:2009年至2020年8月,丙基转移酶(PT)参与植物、细菌和真菌的初级和次级代谢,是许多临床相关天然产物(NP)生物合成的关键酶。在过去的二十年里,可溶性二甲基烯丙基色氨酸合成酶(DMATS)PT的持续生化和结构表征揭示了这些酶作为化学酶促合成新型药物先导的生物催化剂的重要前景。这是对DMATS的全面综述,描述了形成这些酶的机制基础的结构-功能关系,以及这些知识在DMATS工程中的应用。我们总结了过去14年(2009-2023年)这些研究的主要发现和经验教训。此外,我们还发现了目前我们对这些迷人酶的理解存在的差距。
{"title":"Structural insights into the diverse prenylating capabilities of DMATS prenyltransferases","authors":"Evan T. Miller ,&nbsp;Oleg V. Tsodikov ,&nbsp;Sylvie Garneau-Tsodikova","doi":"10.1039/d3np00036b","DOIUrl":"10.1039/d3np00036b","url":null,"abstract":"<div><p>Covering: 2009 up to August 2023</p></div><div><p>Prenyltransferases (PTs) are involved in the primary and the secondary metabolism of plants, bacteria, and fungi, and they are key enzymes in the biosynthesis of many clinically relevant natural products (NPs). The continued biochemical and structural characterization of the soluble dimethylallyl tryptophan synthase (DMATS) PTs over the past two decades have revealed the significant promise that these enzymes hold as biocatalysts for the chemoenzymatic synthesis of novel drug leads. This is a comprehensive review of DMATSs describing the structure–function relationships that have shaped the mechanistic underpinnings of these enzymes, as well as the application of this knowledge to the engineering of DMATSs. We summarize the key findings and lessons learned from these studies over the past 14 years (2009–2023). In addition, we identify current gaps in our understanding of these fascinating enzymes.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"71475658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Huperzine alkaloids: forty years of total syntheses 石杉碱生物碱:四十年的全合成。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2024-01-24 DOI: 10.1039/d3np00029j
Bichu Cheng , Lili Song , Fener Chen

Covering: up to 2023

Huperzine alkaloids are a group of natural products belonging to the Lycopodium alkaloids family. The representative member huperzine A has a unique structure and exhibits potent inhibitory activity against acetylcholine esterase (AChE). This subfamily of alkaloids provides a great opportunity for developing synthetic methodologies and asymmetric synthesis. The efforts towards the synthesis of huperzine A have cultivated dozens of total syntheses and a rich body of new chemistry. Impressive progress has also been made in the synthesis of other huperzine alkaloids. The total syntheses of huperzines B, U, O, Q and R, structure reassignment and total syntheses of huperzines K, M and N have been reported in the past decade. This review focuses on the synthetic organic chemistry and the biosynthesis and medicinal chemistry of huperzines are also covered briefly.

涵盖范围:高达2023超级嗪生物碱是石松生物碱家族的一组天然产物。石杉碱A具有独特的结构,对乙酰胆碱酯酶(AChE)具有较强的抑制活性。该生物碱亚家族为开发合成方法和不对称合成提供了巨大的机会。石杉碱A的合成已形成数十种全合成方法和丰富的新化学体系。在合成其他石杉碱生物碱方面也取得了令人印象深刻的进展。在过去的十年中,人们报道了石杉碱B、U、O、Q和R的全合成,以及石杉碱K、M和N的结构重排和全合成。本文对石杉碱类化合物的合成有机化学、生物合成及药用化学进行了综述。
{"title":"Huperzine alkaloids: forty years of total syntheses","authors":"Bichu Cheng ,&nbsp;Lili Song ,&nbsp;Fener Chen","doi":"10.1039/d3np00029j","DOIUrl":"10.1039/d3np00029j","url":null,"abstract":"<div><p>Covering: up to 2023</p></div><div><p>Huperzine alkaloids are a group of natural products belonging to the <em>Lycopodium</em> alkaloids family. The representative member huperzine A has a unique structure and exhibits potent inhibitory activity against acetylcholine esterase (AChE). This subfamily of alkaloids provides a great opportunity for developing synthetic methodologies and asymmetric synthesis. The efforts towards the synthesis of huperzine A have cultivated dozens of total syntheses and a rich body of new chemistry. Impressive progress has also been made in the synthesis of other huperzine alkaloids. The total syntheses of huperzines B, U, O, Q and R, structure reassignment and total syntheses of huperzines K, M and N have been reported in the past decade. This review focuses on the synthetic organic chemistry and the biosynthesis and medicinal chemistry of huperzines are also covered briefly.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41186139","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Simple phenylpropanoids: recent advances in biological activities, biosynthetic pathways, and microbial production† 简单苯丙烷类化合物:生物活性、生物合成途径和微生物生产的最新进展。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2024-01-24 DOI: 10.1039/d3np00012e
Zhanpin Zhu , Ruibing Chen , Lei Zhang

Covering: 2000 to 2023

Simple phenylpropanoids are a large group of natural products with primary C6–C3 skeletons. They are not only important biomolecules for plant growth but also crucial chemicals for high-value industries, including fragrances, nutraceuticals, biomaterials, and pharmaceuticals. However, with the growing global demand for simple phenylpropanoids, direct plant extraction or chemical synthesis often struggles to meet current needs in terms of yield, titre, cost, and environmental impact. Benefiting from the rapid development of metabolic engineering and synthetic biology, microbial production of natural products from inexpensive and renewable sources provides a feasible solution for sustainable supply. This review outlines the biological activities of simple phenylpropanoids, compares their biosynthetic pathways in different species (plants, bacteria, and fungi), and summarises key research on the microbial production of simple phenylpropanoids over the last decade, with a focus on engineering strategies that seem to hold most potential for further development. Moreover, constructive solutions to the current challenges and future perspectives for industrial production of phenylpropanoids are presented.

涵盖范围:2000-2023单苯基丙烷是一大类具有伯C6-C3骨架的天然产物。它们不仅是植物生长的重要生物分子,也是高价值行业的关键化学品,包括香料、营养品、生物材料和制药。然而,随着全球对简单苯丙烷类化合物的需求不断增长,直接植物提取或化学合成在产量、滴定度、成本和环境影响方面往往难以满足当前的需求。得益于代谢工程和合成生物学的快速发展,微生物从廉价可再生资源中生产天然产品为可持续供应提供了可行的解决方案。这篇综述概述了简单苯丙烷类化合物的生物活性,比较了它们在不同物种(植物、细菌和真菌)中的生物合成途径,并总结了过去十年中微生物生产简单苯丙烷的关键研究,重点是似乎最有潜力进一步开发的工程策略。此外,还提出了解决苯丙烷类化合物工业生产当前挑战的建设性解决方案和未来前景。
{"title":"Simple phenylpropanoids: recent advances in biological activities, biosynthetic pathways, and microbial production†","authors":"Zhanpin Zhu ,&nbsp;Ruibing Chen ,&nbsp;Lei Zhang","doi":"10.1039/d3np00012e","DOIUrl":"10.1039/d3np00012e","url":null,"abstract":"<div><p>Covering: 2000 to 2023</p></div><div><p>Simple phenylpropanoids are a large group of natural products with primary C6–C3 skeletons. They are not only important biomolecules for plant growth but also crucial chemicals for high-value industries, including fragrances, nutraceuticals, biomaterials, and pharmaceuticals. However, with the growing global demand for simple phenylpropanoids, direct plant extraction or chemical synthesis often struggles to meet current needs in terms of yield, titre, cost, and environmental impact. Benefiting from the rapid development of metabolic engineering and synthetic biology, microbial production of natural products from inexpensive and renewable sources provides a feasible solution for sustainable supply. This review outlines the biological activities of simple phenylpropanoids, compares their biosynthetic pathways in different species (plants, bacteria, and fungi), and summarises key research on the microbial production of simple phenylpropanoids over the last decade, with a focus on engineering strategies that seem to hold most potential for further development. Moreover, constructive solutions to the current challenges and future perspectives for industrial production of phenylpropanoids are presented.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-01-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41091109","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: Biosynthesis, biological activities, and structure–activity relationships of decalin-containing tetramic acid derivatives isolated from fungi 更正:从真菌中分离出的含蜕皮激素的四元酸衍生物的生物合成、生物活性和结构-活性关系
IF 10.2 1区 化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-01-01

Correction for ‘Biosynthesis, biological activities, and structure–activity relationships of decalin-containing tetramic acid derivatives isolated from fungi’ by Hyun Woo Kim et al., Nat. Prod. Rep., 2024, https://doi.org/10.1039/d4np00013g.

Hyun Woo Kim 等人撰写的 "从真菌中分离出的含蜕皮激素的四元酸衍生物的生物合成、生物活性和结构-活性关系 "的更正,Nat.Rep., 2024, .Rep., 2024, https://doi.org/10.1039/d4np00013g.
{"title":"Correction: Biosynthesis, biological activities, and structure–activity relationships of decalin-containing tetramic acid derivatives isolated from fungi","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"<div><p>Correction for ‘Biosynthesis, biological activities, and structure–activity relationships of decalin-containing tetramic acid derivatives isolated from fungi’ by Hyun Woo Kim <em>et al.</em>, <em>Nat. Prod. Rep.</em>, 2024, <span>https://doi.org/10.1039/d4np00013g</span>.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":10.2,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142040262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: Hot off the Press 更正:热销
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2024-01-01 DOI: 10.1039/d3np90056h
Robert A. Hill , Andrew Sutherland

Correction for ‘Hot off the Press’ by Robert A. Hill et al., Nat. Prod. Rep., 2023, 40, 1816–1821, https://doi.org/10.1039/d3np90052e.

罗伯特-A-希尔等人撰写的《新闻热点》的更正,Nat.Rep., 2023, 40, 1816-1821, .Rep., 2023, 40, 1816-1821, https://doi.org/10.1039/d3np90052e.
{"title":"Correction: Hot off the Press","authors":"Robert A. Hill ,&nbsp;Andrew Sutherland","doi":"10.1039/d3np90056h","DOIUrl":"10.1039/d3np90056h","url":null,"abstract":"<div><p>Correction for ‘Hot off the Press’ by Robert A. Hill <em>et al.</em>, <em>Nat. Prod. Rep.</em>, 2023, <strong>40</strong>, 1816–1821, <span>https://doi.org/10.1039/d3np90052e</span>.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139083531","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: The ‘emodin family’ of fungal natural products–amalgamating a century of research with recent genomics-based advances 更正:真菌天然产物 "大黄素家族"--一个世纪的研究与基于基因组学的最新进展相结合
IF 10.2 1区 化学 Q1 BIOCHEMISTRY & MOLECULAR BIOLOGY Pub Date : 2024-01-01
Correction for ‘The ‘emodin family’ of fungal natural products–amalgamating a century of research with recent genomics-based advances’ by Kate M. J. de Mattos-Shipley et al., Nat. Prod. Rep., 2023, 40, 174–201, https://doi.org/10.1039/D2NP00040G.
对 Kate M. J. de Mattos-Shipley 等人在 Nat.Rep.Rep., 2023, 40, 174-201, https://doi.org/10.1039/D2NP00040G。
{"title":"Correction: The ‘emodin family’ of fungal natural products–amalgamating a century of research with recent genomics-based advances","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"<div><div>Correction for ‘The ‘emodin family’ of fungal natural products–amalgamating a century of research with recent genomics-based advances’ by Kate M. J. de Mattos-Shipley <em>et al.</em>, <em>Nat. Prod. Rep.</em>, 2023, <strong>40</strong>, 174–201, <span>https://doi.org/10.1039/D2NP00040G</span>.</div></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":10.2,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142356923","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: Future antimalarials from Artemisia? A rationale for natural product mining against drug-refractory Plasmodium stages 更正:未来的青蒿抗疟药?针对难治性疟原虫阶段挖掘天然产品的理由。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2024-01-01 DOI: 10.1039/d4np90001d
Alexandre Maciuk , Dominique Mazier , Romain Duval

Correction for ‘Future antimalarials from Artemisia? A rationale for natural product mining against drug-refractory Plasmodium stages’ by Alexandre Maciuk et al., Nat. Prod. Rep., 2023, 40, 1130–1144, https://doi.org/10.1039/D3NP00001J.

对 Alexandre Maciuk 等人在 Nat.Nat.杂志上发表的 "来自青蒿的未来抗疟药?针对难治性疟原虫阶段的天然产品开采原理 "的更正,作者 Alexandre Maciuk 等人,Nat.Rep.Rep., 2023, 40, 1130-1144, https://doi.org/10.1039/D3NP00001J。
{"title":"Correction: Future antimalarials from Artemisia? A rationale for natural product mining against drug-refractory Plasmodium stages","authors":"Alexandre Maciuk ,&nbsp;Dominique Mazier ,&nbsp;Romain Duval","doi":"10.1039/d4np90001d","DOIUrl":"10.1039/d4np90001d","url":null,"abstract":"<div><p>Correction for ‘Future antimalarials from <em>Artemisia</em>? A rationale for natural product mining against drug-refractory <em>Plasmodium</em> stages’ by Alexandre Maciuk <em>et al.</em>, <em>Nat. Prod. Rep.</em>, 2023, <strong>40</strong>, 1130–1144, <span>https://doi.org/10.1039/D3NP00001J</span>.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2024-01-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"139477800","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hot off the Press 刚出版的。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2023-12-04 DOI: 10.1039/D3NP90052E
Robert A. Hill and Andrew Sutherland

A personal selection of 32 recent papers is presented covering various aspects of current developments in bioorganic chemistry and novel natural products such as alscholarine A from Alstonia scholaris.

个人选择了32篇最近的论文,涵盖了生物有机化学和新型天然产物(如Alstonia scholaris的alscholarine A)的当前发展的各个方面。
{"title":"Hot off the Press","authors":"Robert A. Hill and Andrew Sutherland","doi":"10.1039/D3NP90052E","DOIUrl":"10.1039/D3NP90052E","url":null,"abstract":"<p >A personal selection of 32 recent papers is presented covering various aspects of current developments in bioorganic chemistry and novel natural products such as alscholarine A from <em>Alstonia scholaris</em>.</p>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2023-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"138476272","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Strategies and tactics for the synthesis of lipid I and II and shortened analogues: functional building blocks of bacterial cell wall biosynthesis 脂质I和II及其缩短类似物的合成策略和策略:细菌细胞壁生物合成的功能构建块。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2023-11-15 DOI: 10.1039/d3np00018d
Christina Braun , Lukas Martin Wingen , Dirk Menche

Covering: the literature up to 2022

This study discusses various synthetic strategies for the synthesis of lipid II, the pivotal bacterial cell wall precursor. In detail, it examines different solution phase approaches, reviews various solid phase sequences, and evaluates enzymatic ventures. The underlying rationale, scope, limitations, and perspectives of these strategies are discussed. The focus is on the tactics and strategies towards the authentic peptidoglycan compound, as well as analogues thereof with shortened side chains, which are increasingly recognized as more beneficial surrogates with more favorable physicochemical properties.

涵盖:截至2022年的文献。本研究讨论了合成脂质II的各种合成策略,脂质II是关键的细菌细胞壁前体。详细地,它检查不同的溶液相方法,回顾各种固相序列,并评估酶的风险。讨论了这些策略的基本原理、范围、限制和前景。重点是针对真正的肽聚糖化合物的战术和策略,以及其缩短侧链的类似物,它们越来越被认为是更有益的替代品,具有更有利的物理化学性质。
{"title":"Strategies and tactics for the synthesis of lipid I and II and shortened analogues: functional building blocks of bacterial cell wall biosynthesis","authors":"Christina Braun ,&nbsp;Lukas Martin Wingen ,&nbsp;Dirk Menche","doi":"10.1039/d3np00018d","DOIUrl":"10.1039/d3np00018d","url":null,"abstract":"<div><p>Covering: the literature up to 2022</p><p>This study discusses various synthetic strategies for the synthesis of lipid II, the pivotal bacterial cell wall precursor. In detail, it examines different solution phase approaches, reviews various solid phase sequences, and evaluates enzymatic ventures. The underlying rationale, scope, limitations, and perspectives of these strategies are discussed. The focus is on the tactics and strategies towards the authentic peptidoglycan compound, as well as analogues thereof with shortened side chains, which are increasingly recognized as more beneficial surrogates with more favorable physicochemical properties.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2023-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9871351","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Machine learning-assisted structure annotation of natural products based on MS and NMR data 基于MS和NMR数据的机器学习辅助天然产物结构标注。
IF 11.9 1区 化学 Q1 Chemistry Pub Date : 2023-11-15 DOI: 10.1039/d3np00025g
Guilin Hu , Minghua Qiu

Covering: up to March 2023

Machine learning (ML) has emerged as a popular tool for analyzing the structures of natural products (NPs). This review presents a summary of the recent advancements in ML-assisted mass spectrometry (MS) and nuclear magnetic resonance (NMR) data analysis to establish the chemical structures of NPs. First, ML-based MS/MS analyses that rely on library matching are discussed, which involves the utilization of ML algorithms to calculate similarity, predict the MS/MS fragments, and form molecular fingerprint. Then, ML assisted MS/MS structural annotation without library matching is reviewed. Furthermore, the cases of ML algorithms in assisting structural studies of NPs based on NMR are discussed from four perspectives: NMR prediction, functional group identification, structural categorization and quantum chemical calculation. Finally, the review concludes with a discussion of the challenges and the trends associated with the structural establishment of NPs based on ML algorithms.

涵盖:截至2023年3月机器学习(ML)已经成为分析天然产物(NPs)结构的流行工具。本文综述了近年来ml辅助质谱(MS)和核磁共振(NMR)数据分析在确定NPs化学结构方面的研究进展。首先,讨论了基于ML的基于文库匹配的MS/MS分析,包括利用ML算法计算相似度,预测MS/MS片段,形成分子指纹。然后对ML辅助MS/MS结构标注进行了综述。从核磁共振预测、官能团识别、结构分类和量子化学计算四个方面讨论了ML算法在核磁共振辅助NPs结构研究中的应用。最后,本文讨论了基于ML算法的np结构建立所面临的挑战和趋势。
{"title":"Machine learning-assisted structure annotation of natural products based on MS and NMR data","authors":"Guilin Hu ,&nbsp;Minghua Qiu","doi":"10.1039/d3np00025g","DOIUrl":"10.1039/d3np00025g","url":null,"abstract":"<div><p>Covering: up to March 2023</p><p>Machine learning (ML) has emerged as a popular tool for analyzing the structures of natural products (NPs). This review presents a summary of the recent advancements in ML-assisted mass spectrometry (MS) and nuclear magnetic resonance (NMR) data analysis to establish the chemical structures of NPs. First, ML-based MS/MS analyses that rely on library matching are discussed, which involves the utilization of ML algorithms to calculate similarity, predict the MS/MS fragments, and form molecular fingerprint. Then, ML assisted MS/MS structural annotation without library matching is reviewed. Furthermore, the cases of ML algorithms in assisting structural studies of NPs based on NMR are discussed from four perspectives: NMR prediction, functional group identification, structural categorization and quantum chemical calculation. Finally, the review concludes with a discussion of the challenges and the trends associated with the structural establishment of NPs based on ML algorithms.</p></div>","PeriodicalId":94,"journal":{"name":"Natural Product Reports","volume":null,"pages":null},"PeriodicalIF":11.9,"publicationDate":"2023-11-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9898277","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 1
期刊
Natural Product Reports
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1