Machine learning-assisted structure annotation of natural products based on MS and NMR data

Hu, Guilin; Qiu, Ming‐Hua

doi:10.1039/d3np00025g

Cited by 10 publications

(4 citation statements)

References 146 publications

(205 reference statements)

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“…The gradient nuclear overhauser effect spectroscopy (gNOESY) experiment shows through-space 1 H- 1 H correlations, providing information regarding the physical structure in space. Heteronuclear techniques such as the gradient heteronuclear single quantum coherence (gHSQC) and gradient heteronuclear multiple bond correlation (gHMBC) provide 1-bond and 2–4 bond correlations between 1 H and 13 C nuclei, respectively [ 34 , 193 ]. All of these experiments are typically run on each sample to provide a detailed map of correlations between nuclei to enable the effective elucidation of novel compounds [ 34 , 193 ].…”

Section: Approaches and Techniques For The Biodiscovery Of Anti-infla...mentioning

confidence: 99%

Approaches, Strategies and Procedures for Identifying Anti-Inflammatory Drug Lead Molecules from Natural Products

Jamtsho,

Yeshi,

Perry

et al. 2024

Pharmaceuticals

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Natural products (NPs) have played a vital role in human survival for millennia, particularly for their medicinal properties. Many traditional medicine practices continue to utilise crude plants and animal products for treating various diseases, including inflammation. In contrast, contemporary medicine focuses more on isolating drug-lead compounds from NPs to develop new and better treatment drugs for treating inflammatory disorders such as inflammatory bowel diseases. There is an ongoing search for new drug leads as there is still no cure for many inflammatory conditions. Various approaches and technologies are used in drug discoveries from NPs. This review comprehensively focuses on anti-inflammatory small molecules and describes the key strategies in identifying, extracting, fractionating and isolating small-molecule drug leads. This review also discusses the (i) most used approaches and recently available techniques, including artificial intelligence (AI), (ii) machine learning, and computational approaches in drug discovery; (iii) provides various animal models and cell lines used in in-vitro and in-vivo assessment of the anti-inflammatory potential of NPs.

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Section: Approaches and Techniques For The Biodiscovery Of Anti-infla...mentioning

confidence: 99%

Approaches, Strategies and Procedures for Identifying Anti-Inflammatory Drug Lead Molecules from Natural Products

Jamtsho,

Yeshi,

Perry

et al. 2024

Pharmaceuticals

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“…[43] Last but not least, a MLassisted algorithm has been developed for the structure elucidation and product identification of natural products based on mass spectrometry and nuclear magnetic resonance. [44] 3.4. Metabolic engineering strategies for improving yields and reducing costs Metabolic engineering can optimize metabolic pathways and reduce unnecessary energy expenditure in engineered cells.…”

Section: Engineering Of Enzymesmentioning

confidence: 99%

Chemo-enzymatic synthesis of bioactive compounds from traditional Chinese medicine and medicinal plants

Liu,

Yang,

2024

Sci Tradit Chin Med

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The production of bioactive compounds from traditional Chinese medicine and medicinal plants mainly depends on the extraction and separation from medicinal materials, which is time-consuming, laborious, and requires large amounts of medicinal resources. As the market demand for bioactive compounds increases, the shortage of medicinal resources tops the list. For a stable and sustainable supply of affordable bioactive compounds, it is necessary to optimize chemosynthetic and biosynthetic pathways. Although some progress has been made in chemocatalysis and biosynthesis, there are drawbacks and bottlenecks in current approaches. We hold the opinion that the combination of chemosynthesis and biosynthesis will be the key direction to efficiently produce bioactive compounds. Chemo-enzymatic synthesis, a strategy that combines biosynthesis and chemosynthesis, is an alternative approach for the heterologous production of bioactive compounds. This paper reviews the recent advances in the chemo-enzymatic synthesis of bioactive compounds derived from traditional Chinese medicine and medicinal plants, highlights the potential application, and presents our perspectives for future research.

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“…The natural products field has undergone transformations in the past 25 years, propelled by constant changes and scientific advancements. The future of analyzing Frontiers in Natural Products frontiersin.org complex natural matrices holds great promise and presents opportunities for further progress through the integration of conventional methods and cutting-edge computational tools and technologies (Hu and Qiu, 2023). The use of supercomputers is able to offer massive data processing and analysis capabilities, allowing a broader and more efficient approach to the search for molecules with therapeutic potential, allowing precise molecular modeling, aided by complex calculations related to molecular dynamics, property prediction, and virtual screening of compounds (Silva et al, 2022).…”

Section: Perspectivesmentioning

confidence: 99%

Twenty-five years of natural products research in NuBBE

Mannochio-Russo,

Pires dos Santos,

Bueno

et al. 2023

Front. Nat. Prod.

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The richness of Brazilian biodiversity translates into a valuable collection of molecules with biological properties that range from ecological functions to pharmacological properties. For over 25 years, the Nucleus of Bioassays, Biosynthesis, and Ecophysiology of Natural Products (NuBBE) has conducted extensive investigations into the chemical entities of numerous plant and microorganism species, resulting in the discovery of over a thousand natural compounds spanning various chemical classes (such as shikimate derivatives, phenylpropanoids, terpenoids, alkaloids, and peptides). The research goals within the natural products field encompass phytochemical studies, investigations of endophytic fungi and marine organisms, biosynthetic studies, medicinal chemistry, and the development of innovative methodologies. This comprehensive review article aims to offer valuable insights into the multifaceted research endeavors conducted in NuBBE. In this way, accomplishments, perspectives, and opportunities for advancing natural products research in Brazil are highlighted, seeking to inspire and motivate other research groups in the field of natural products–especially those located in emerging countries with rich biodiversity.

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Machine learning-assisted structure annotation of natural products based on MS and NMR data

Abstract: This review presents a summary of the recent advancements in machine learning-assisted structure elucidation (MLASE) to establish the structures of natural products (NPs).

Cited by 10 publications

References 146 publications

Approaches, Strategies and Procedures for Identifying Anti-Inflammatory Drug Lead Molecules from Natural Products

Approaches, Strategies and Procedures for Identifying Anti-Inflammatory Drug Lead Molecules from Natural Products

Chemo-enzymatic synthesis of bioactive compounds from traditional Chinese medicine and medicinal plants

Twenty-five years of natural products research in NuBBE

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