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Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity
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Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".

Deadline for manuscript submissions: 30 September 2026 | Viewed by 2368

Special Issue Editors

Prof. Dr. José Ángel López-Valenzuela

E-Mail Website
Guest Editor
Facultad de Ciencias Quimicos Biologicas, Universidad Autonoma de Sinaloa, Culiacán, Mexico
Interests: metabolomics; bioactive compounds; biological activities of bioactive compounds; proteomics; molecular genetics; quality traits
Dr. María Fernanda Quintero-Soto

E-Mail Website
Guest Editor Assistant
Departamento de Ingenieria en Alimentos, Universidad Politécnica del Mar y la Sierra， Elota, Mexico
Interests: phytochemistry; peptides; food chemistry; antioxidants; functional foods; food processing; medicinal plants; bioactive compounds
Dr. Nancy Yareli Salazar-Salas

E-Mail Website
Guest Editor Assistant
Facultad de Ciencias Quimicos Biologicas, Universidad Autonoma de Sinaloa, Culiacán, Mexico
Interests: proteomics; metabolomics; biological activities of bioactive compounds; peptide activities
Dr. Karen V. Pineda-Hidalgo

E-Mail Website
Guest Editor Assistant
Facultad de Ciencias Quimicos Biologicas, Universidad Autonoma de Sinaloa, Culiacán, Mexico
Interests: omics science; omics analysis; functional foods; postharvest; primary crops; nutraceuticals; breeding; bioactive compounds

Special Issue Information

Dear Colleagues,

Plants are essential sources of a wide variety of bioactive compounds, such as polyphenols, carotenoids, vitamins, and glucosinolates, which are essential for maintaining human health. These compounds are known for their diverse functional properties, including antioxidant, anti-inflammatory, antimicrobial, and anticancer effects, among others, which contribute to the prevention of chronic diseases. Interest in these substances has driven the need for advanced methodologies for their precise identification and characterization, as well as for understanding their mechanisms of action at the molecular level.

This Special Issue aims to provide a comprehensive and up-to-date overview of bioactive compounds derived from plants. We invite submissions of original research articles and reviews addressing topics such as the identification of new compounds, the development of innovative analytical techniques for their characterization, the evaluation of their in vitro and in vivo pharmacological activity, their bioavailability, and their impact on health. We seek to gather papers that enrich knowledge about the therapeutic and functional potential of these important natural components.

Prof. Dr. José Ángel López-Valenzuela
Guest Editor

Dr. María Fernanda Quintero-Soto
Dr. Nancy Yareli Salazar-Salas
Dr. Karen V. Pineda-Hidalgo
Guest Editor Assistants

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 250 words) can be sent to the Editorial Office for assessment.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Molecules is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2700 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • antioxidants
  • medicinal plants
  • bioactive compounds
  • phytochemicals
  • peptides
  • chemical characterization
  • bioavailability
  • biological activities
  • functional properties
  • mechanisms of action
  • therapeutic potential
  • pharmacological properties

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Published Papers (4 papers)

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Research

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23 pages, 3152 KB  
Article
In Vitro Cytotoxic Activity of Coleus hadiensis Methanolic Extract: Metabolic and Transcriptomic Effects in Lung Cancer Cell Line
by Ana L. Valdez-Arellanes, Mónica A. Ramírez-Cabrera, Eder U. Arredondo-Espinoza, Emanuel Hernández-Núñez, Monica N. Sanchez-González, Isaias Balderas-Rentería and Karla Ramirez-Estrada
Molecules 2026, 31(7), 1074; https://doi.org/10.3390/molecules31071074 - 25 Mar 2026
Viewed by 425
Abstract
Cancer cells resort to metabolic reprogramming to sustain proliferation. Lung cancer has one of the highest mortality rates of all types of cancer. An important factor in its high mortality rate is its tumors’ ability to undergo significant metabolic reprogramming. Phytochemicals can counteract [...] Read more.
Cancer cells resort to metabolic reprogramming to sustain proliferation. Lung cancer has one of the highest mortality rates of all types of cancer. An important factor in its high mortality rate is its tumors’ ability to undergo significant metabolic reprogramming. Phytochemicals can counteract this altered metabolism and exhibit anticancer properties. Coleus hadiensis, a plant used in traditional medicine, has shown such potential. This study evaluated the in vitro cytotoxic activity of its methanolic extract and its effects on the metabolism of HTB-177 lung cancer cells. Qualitative and quantitative phytochemical analysis of this extract was performed to characterize its main constituents. Lung cancer cells were treated with different extract concentrations to evaluate their response to the extract. Cytotoxicity was determined using an MTT assay, and metabolites were analyzed through 1H-NMR spectroscopy combined with multivariate statistical analysis. Transcriptomic profiling was also conducted to assess gene expression changes in metabolic pathways. Three main phenolic compounds were identified in the extract. The HPLC profile revealed peaks corresponding to gallic acid (GA), ferulic acid (FA), and rosmarinic acid (RA). The extract exhibited cytotoxic activity with an IC50 of 192.85 µg/mL. Metabolic alterations were observed mainly in glycolysis, the Krebs cycle, and lipid metabolism—key pathways for tumor growth. Transcriptomic data revealed altered metabolism-related genes. The upregulation of ME1 correlated with the observed increase in pyruvate levels, while the downregulation of ALDH7A1 and ASRGL1 was linked to altered amino acid catabolism. Furthermore, transcriptomic data revealed the upregulation of the pro-apoptotic gene HRK. These results indicate that the methanolic extract of C. hadiensis possesses cytotoxic activity against lung cancer cells by modulating central metabolic routes and gene expression linked to cancer cell survival and proliferation. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity)
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18 pages, 2275 KB  
Article
Phytochemical Analysis of Plant Nanophyton iliense U.P. Pratov from Kazakhstan Using LC-MS
by Kudaibergenova Moldir K., Datkhayev Ubaidilla M., Bharathi Avula, Kumar Katragunta, Kiran Kumar Tatapudi, Jennyfer A. Aldana-Mejía, Ikhlas A. Khan, Akhtayeva Nursulu Z., Mukhametzhan Ayala S., Kiyekbayeva Lashyn N. and Samir A. Ross
Molecules 2026, 31(6), 918; https://doi.org/10.3390/molecules31060918 - 10 Mar 2026
Viewed by 636
Abstract
To date, the phytochemical composition of the aerial parts of Nanophyton iliense U.P. Pratov has not been comprehensively investigated. In the present study, qualitative metabolite profiling of the methanolic extract of the aerial parts was performed using liquid chromatography coupled with diode-array detection [...] Read more.
To date, the phytochemical composition of the aerial parts of Nanophyton iliense U.P. Pratov has not been comprehensively investigated. In the present study, qualitative metabolite profiling of the methanolic extract of the aerial parts was performed using liquid chromatography coupled with diode-array detection and quadrupole time-of-flight mass spectrometry (LC-DAD-QToF-MS) operating in both positive and negative electrospray ionization modes. A total of 81 metabolites were tentatively identified based on accurate mass measurements, MS/MS fragmentation patterns obtained in all-ion MS/MS mode, and comparison with previously reported literature data. The detected compounds included hydroxycinnamic acid amides, phenolic acids, flavonoids (including glycosides), amino acids, organic acids, sulfated derivatives, and nucleosides. Among them, the flavonoid narcissin (isorhamnetin-3-O-rutinoside) was isolated from the extract, and its structure was confirmed by 1H and 13C NMR spectroscopy supported by COSY, HSQC, and HMBC experiments. Additionally, a compound with the molecular formula C17H14O5 was detected; however, its structure could not be conclusively established based on the available spectroscopic data and is therefore reported as an unidentified metabolite. The present study provides the first systematic qualitative characterization of the metabolite profile of N. iliense and establishes a foundation for future quantitative and bioactivity-oriented investigations of this species. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity)
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16 pages, 1230 KB  
Article
In Vitro Bioactivity of a Supercritical CO2 Naringenin-Rich Lippia graveolens Extract on Diabetes-Related Metabolic Disturbances
by Manuel Adrian Picos-Salas, Erika Ortega-Hernández, Luis Angel Cabanillas-Bojórquez, Nayely Leyva-López, Josefina León-Félix, Miguel Angel Angulo-Escalante, José Basilio Heredia, Marilena Antunes-Ricardo and Erick Paul Gutiérrez-Grijalva
Molecules 2026, 31(5), 876; https://doi.org/10.3390/molecules31050876 - 6 Mar 2026
Viewed by 441
Abstract
A naringenin-rich extract was obtained from Mexican oregano (Lippia graveolens Kunth) by supercritical CO2 extraction and subjected to simulated gastrointestinal digestion to evaluate its potential to mitigate oxidative stress, reduce nitric oxide (NO) production, and enhance glucose uptake, an indicator of [...] Read more.
A naringenin-rich extract was obtained from Mexican oregano (Lippia graveolens Kunth) by supercritical CO2 extraction and subjected to simulated gastrointestinal digestion to evaluate its potential to mitigate oxidative stress, reduce nitric oxide (NO) production, and enhance glucose uptake, an indicator of insulin resistance. Even after the simulated digestion, the extracts still showed activity, as the digested supercritical extract showed cellular antioxidant activity in colorectal adenocarcinoma (Caco-2) cells higher than 80%, increased glucose uptake in hepatocellular carcinoma HepG2 cells with insulin resistance by 29.9% and decreased NO production in 38.1% in murine macrophages (RAW 264.7). The methanolic extract showed similar results but led to higher NO production. In general, supercritical CO2 extraction yields higher flavonoid content in oregano extract than conventional methanolic extraction, as reflected in the biological activities; moreover, the green nature of the process supports the development of functional ingredients. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity)
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Review

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12 pages, 905 KB  
Review
Bessera elegans (Asparagaceae): Botany, Phytochemistry, and Cytotoxic and Insecticidal Activities of an Underexplored Mexican Species
by Luz Janet Tagle-Emigdio, David Osvaldo Salinas-Sánchez, Erubiel Toledo-Hernández, Miguel Angel Mendoza-Catalán, Ana Elvira Zacapala-Gómez, Daniel Hernández-Sotelo, Anette Guadalupe Leyva-Bello, Edgar Jesús Delgado-Nuñez, Rodolfo Figueroa-Brito and César Sotelo-Leyva
Molecules 2026, 31(6), 1030; https://doi.org/10.3390/molecules31061030 - 19 Mar 2026
Viewed by 366
Abstract
Bessera elegans (Asparagaceae) is an endemic Mexican species that is traditionally valued for ornamental purposes and locally reported medicinal uses, yet it remains largely underexplored from phytochemical and biological perspectives. The identification of bioactive secondary metabolites from under-investigated plant species is a key [...] Read more.
Bessera elegans (Asparagaceae) is an endemic Mexican species that is traditionally valued for ornamental purposes and locally reported medicinal uses, yet it remains largely underexplored from phytochemical and biological perspectives. The identification of bioactive secondary metabolites from under-investigated plant species is a key step toward developing plant-derived compounds with potential biotechnological applications. Therefore, in this context, we compile and critically analyze the available information on the botany, phytochemistry, and reported cytotoxic and insecticidal activities of B. elegans. Phytochemical studies, mainly focused on the bulbs, have led to the isolation of steroidal glycosides, homoisoflavonoids, flavonoids, and norlignans. Several of these compounds exhibit cytotoxicity against human cancer cell lines, including leukemia and lung adenocarcinoma models. More recent investigations of flower extracts have revealed additional classes of secondary metabolites and preliminary insecticidal activity, highlighting the species’ chemical diversity. Although the current biological evidence remains limited, the reported cytotoxic and insecticidal effects provide a biochemical basis supporting the relevance of B. elegans as a potential source of plant-derived bioactive compounds. This review highlights existing knowledge gaps and emphasizes the need for further phytochemical and biological studies to support future biotechnological applications of metabolites from underexplored endemic plant species. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants: Identification, Characterization, and Pharmacological Activity)
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