Metabolomics: The Role of Natural Products in Drugs

A special issue of Metabolites (ISSN 2218-1989). This special issue belongs to the section "Pharmacology and Drug Metabolism".

Deadline for manuscript submissions: 31 January 2027 | Viewed by 960

Editors


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Guest Editor
Schepens Eye Research Institute of Mass Eye and Ear Infirmary, Harvard Medical School, Boston, MA 02114, USA
Interests: metabolomics; natural products; drug discovery; bioactive metabolites; high-throughput screening; chemical biology; ocular pharmacology; computational metabolite profiling

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Guest Editor
School of Pharmacy, University of Mississippi, Oxford, MS 38677, USA
Interests: natural products; phytochemistry; propolis (green, red, brown); bioactive compounds; phenolic compounds; analytical chemistry; hplc-uv; gc-ms; chemical characterization; volatile oils; fractionation techniques; antimicrobial activity; antiviral activity; antiplasmodial activity; leishmanicidal activity; cytotoxicity; cancer models; nanoparticles; toxicology; in vivo pharmacology; gastroprotection; wound healing; stability studies; guttiferones; botanical sources; drug discovery from natural products

Special Issue Information

Dear Colleagues,

Natural products have long served as a foundation for drug discovery, providing structurally diverse and biologically active compounds that continue to inspire modern therapeutics. In recent years, advances in metabolomics have transformed our ability to characterize the chemical diversity of natural matrices, understand bioactive metabolite functions, and uncover novel molecules with pharmaceutical potential. High-resolution analytical platforms, computational approaches, and integrative multi-omics are accelerating the identification, quantification, and mechanistic interpretation of natural products within complex biological systems.

Metabolomics offers unparalleled power to elucidate metabolic signatures associated with therapeutic activity; map biosynthetic pathways; and reveal new drug leads from plants, microbes, marine organisms, and human-associated microbiota. In this Special Issue, we aim to highlight recent advances in metabolomics-driven discovery, characterization, and application of natural products in drug development. We welcome the submission of studies that explore innovative analytical strategies; bioactivity-guided metabolomics; in silico metabolite prediction; metabolic pathway engineering; translational research; and the integration of metabolomics with pharmacology, toxicology, or systems biology.

By gathering cutting-edge contributions from across natural products research, in this Special Issue, we seek to advance our understanding of how metabolomics can reveal new therapeutic opportunities and accelerate the development of safer and more effective drugs.

Dr. Jeysson Sanchez-Suarez
Dr. Jennyfer Andrea Aldana Mejía
Guest Editors

Manuscript Submission Information

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Keywords

  • metabolomics
  • natural products
  • drug discovery
  • bioactive compounds
  • computational metabolism
  • pharmacology
  • secondary metabolites
  • therapeutic development

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Published Papers (1 paper)

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Research

19 pages, 2130 KB  
Article
Process-Induced Metabolite Remodeling of Tripterygium Glycosides and Its Association with Circulating Prototype Constituents
by Tao Zhang, Junchao Liu, Huiyi Wen and Jianqun Liu
Metabolites 2026, 16(7), 476; https://doi.org/10.3390/metabo16070476 - 7 Jul 2026
Viewed by 438
Abstract
Background/Objectives: Tripterygium glycosides (TG) are used to treat inflammatory and autoimmune diseases, but their clinical application is limited by toxicity and the lack of process-responsive quality markers. This study examined whether roasting and dealkalization remodel the TG metabolite profile and alter the [...] Read more.
Background/Objectives: Tripterygium glycosides (TG) are used to treat inflammatory and autoimmune diseases, but their clinical application is limited by toxicity and the lack of process-responsive quality markers. This study examined whether roasting and dealkalization remodel the TG metabolite profile and alter the post-dose serum profile of circulating prototype constituents. Methods: Self-prepared TG, roasted TG (RTG), roasted–dealkalized TG (RDTG), and five marketed products were profiled by ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry (UPLC-Q-TOF-MS/MS). Seven representative compounds were quantified by validated high-performance liquid chromatography (HPLC). Rat serum after oral administration was analyzed to compare circulating prototype constituents. Results: We characterized 243 constituents in material samples and 63 circulating prototype constituents in serum. Roasting primarily reshapes the profiles of diterpenoids and triterpenoids. Celastrol was not detected in the RTG and RDTG material samples, nor in the corresponding single-time-point serum profiles under the current analytical conditions. In contrast, wilforlide A exhibited an increase in material samples. Dealkalization preferentially reduced alkaloid-related constituents, including wilforine in material samples and tripterygiumine T in serum. Conclusions: Integrated material profiling, targeted quantification, and serum prototype analysis identified candidate process-responsive markers for processed TG preparations. Because the serum study was based on relative signal intensities rather than full pharmacokinetics, these markers require further pharmacokinetic and toxicological validation. Full article
(This article belongs to the Special Issue Metabolomics: The Role of Natural Products in Drugs)
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