Accelerating Metabolite Identification in Natural Product Research: Toward an Ideal Combination of Liquid Chromatography–High-Resolution Tandem Mass Spectrometry and NMR Profiling, <i>in Silico</i> Databases, and Chemometrics

Wolfender, Jean‐Luc; Nuzillard, Jean‐Marc; Hooft, Justin J. J. van der; Renault, JH; Bertrand, Samuel

doi:10.1021/acs.analchem.8b05112

Cited by 187 publications

(158 citation statements)

References 363 publications

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“…The initial procedure usually consists of using the experimental data to search matches through different databases. Several relevant databases for natural product discovery were recently reviewed by Wolfender et al [190]. We highlight here some of the open source alternatives that are particularly interesting for including curated experimental MS/MS data.…”

Section: Metabolomic Data Processing and Interpretationmentioning

confidence: 99%

Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis

et al. 2020

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Plant-derived natural products have long been considered a valuable source of lead compounds for drug development. Natural extracts are usually composed of hundreds to thousands of metabolites, whereby the bioactivity of natural extracts can be represented by synergism between several metabolites. However, isolating every single compound from a natural extract is not always possible due to the complex chemistry and presence of most secondary metabolites at very low levels. Metabolomics has emerged in recent years as an indispensable tool for the analysis of thousands of metabolites from crude natural extracts, leading to a paradigm shift in natural products drug research. Analytical methods such as mass spectrometry (MS) and nuclear magnetic resonance (NMR) are used to comprehensively annotate the constituents of plant natural products for screening, drug discovery as well as for quality control purposes such as those required for phytomedicine. In this review, the current advancements in plant sample preparation, sample measurements, and data analysis are presented alongside a few case studies of the successful applications of these processes in plant natural product drug discovery.

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Section: Metabolomic Data Processing and Interpretationmentioning

confidence: 99%

Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis

et al. 2020

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“…They were developed during the last 10-15 years in plant natural products. Using highly sensitive and reproducible analytical methods, they allow the correlation between chemical profile (qualitative or quantitative) and bioactivity data (Zampieri et al, 2017;Parrot et al, 2018;Wolfender et al, 2019) with recent progress in the field of data analysis and integration at the extract level (Wolfender et al, 2019). Finally, the group of direct phytochemical isolation approaches focuses on the comprehensive chemical characterization of the plant extract and the isolation of novel scaffolds without immediately evaluating their bioactivity.…”

Section: Strategies For Identification Of Bioactive Compounds From Crmentioning

confidence: 99%

Unraveling Plant Natural Chemical Diversity for Drug Discovery Purposes

Lautie

Russo

Ducrot³

2020

Front. Pharmacol.

156

120

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The screening and testing of extracts against a variety of pharmacological targets in order to benefit from the immense natural chemical diversity is a concern in many laboratories worldwide. And several successes have been recorded in finding new actives in natural products, some of which have become new drugs or new sources of inspiration for drugs. But in view of the vast amount of research on the subject, it is surprising that not more drug candidates were found. In our view, it is fundamental to reflect upon the approaches of such drug discovery programs and the technical processes that are used, along with their inherent difficulties and biases. Based on an extensive survey of recent publications, we discuss the origin and the variety of natural chemical diversity as well as the strategies to having the potential to embrace this diversity. It seemed to us that some of the difficulties of the area could be related with the technical approaches that are used, so the present review begins with synthetizing some of the more used discovery strategies, exemplifying some key points, in order to address some of their limitations. It appears that one of the challenges of natural product-based drug discovery programs should be an easier access to renewable sources of plant-derived products. Maximizing the use of the data together with the exploration of chemical diversity while working on reasonable supply of natural product-based entities could be a way to answer this challenge. We suggested alternative ways to access and explore part of this chemical diversity with in vitro cultures. We also reinforced how important it was organizing and making available this worldwide knowledge in an "inventory" of natural products and their sources. And finally, we focused on strategies based on synthetic biology and syntheses that allow reaching industrial scale supply. Approaches based on the opportunities lying in untapped natural plant chemical diversity are also considered.

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“…For this latter aspect, the metabolite proling of complex CNEs for the early identication of NPs (metabolite annotation) has evolved considerably over the last decade in line with the development of metabolomics in other elds of life sciences. 4 In particular, the development of efficient workows combining sophisticated analytical techniques and powerful data mining soware has started to provide partial/ full structure information of a large number of NPs in extracts. Such approaches allow for an in-depth exploration of the chemical space covered by metabolomes of micro-or macroscopic living organisms.…”

Section: Introductionmentioning

confidence: 99%

Innovative omics-based approaches for prioritisation and targeted isolation of natural products – new strategies for drug discovery

et al. 2019

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Accelerating Metabolite Identification in Natural Product Research: Toward an Ideal Combination of Liquid Chromatography–High-Resolution Tandem Mass Spectrometry and NMR Profiling, in Silico Databases, and Chemometrics

Cited by 187 publications

References 363 publications

Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis

Metabolomics in the Context of Plant Natural Products Research: From Sample Preparation to Metabolite Analysis

Unraveling Plant Natural Chemical Diversity for Drug Discovery Purposes

Innovative omics-based approaches for prioritisation and targeted isolation of natural products – new strategies for drug discovery

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