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Pharmaceuticals
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Bioactive Compounds from Plants and Foods: From Traditional Medicine to...
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Bioactive Compounds from Plants and Foods: From Traditional Medicine to Modern Applications in Nutrition and Health

A special issue of Pharmaceuticals (ISSN 1424-8247). This special issue belongs to the section "Natural Products".

Deadline for manuscript submissions: 31 August 2026 | Viewed by 4736

Special Issue Editors

Dr. Sendar Nery-Flores

E-Mail Website
Guest Editor
Faculty of Chemical Sciences, Autonomous University of Coahuila, Saltillo, Mexico
Interests: polyphenols; anti-inflammatory; neuroprotective compounds; medicinal plants; bioactive compounds; herbal extracts
Dr. Filiberto Gutierrez-Gutierrez

E-Mail Website
Guest Editor
Department of Pharmacobiology, University of Guadalajara, Guadalajara, Mexico
Interests: pharmaceutical chemistry of natural products; phytochemistry; natural product drug discovery; antiparasitic; biological activity screening; antimicrobial; computational screening of natural products; nanomaterials for natural product extraction
Dr. Walter Trujillo-Rangel

E-Mail Website
Guest Editor
Deparment of Biomedical Sciencies, University of Guadalajara, Guadalajara, Mexico
Interests: pharmacology; cardiovascular sciences; ischemia-reperfusion injury; natural compounds and pharmaceuticals
Dr. Raúl Rodríguez-Herrera

E-Mail Website
Guest Editor
School of Chemistry, Autonomous University of Coahuila, Saltillo, Mexico
Interests: plant and food residues compounds and its effects on human health

Special Issue Information

Dear Colleagues,

For centuries, traditional plants and foods have been valuable sources of bioactive compounds with therapeutic properties. Today, the scientific validation of these compounds is bridging the gap between traditional medicine and modern applications in nutrition and health. Polyphenols, flavonoids, alkaloids, terpenes, and other phytochemicals are increasingly recognized for their antioxidant, anti-inflammatory, antimicrobial, anticancer, and neuroprotective effects. In addition to their health-promoting properties, many of these compounds can modulate key metabolic pathways, influence the gut microbiota, and contribute to the prevention and treatment of chronic diseases such as diabetes, cardiovascular disorders, obesity, and neurodegeneration.

This Special Issue aims to showcase recent advances in the identification, characterization, and application of bioactive compounds from plants and foods. We welcome original research and reviews that explore natural product drug discovery, in vitro and in vivo studies, computational screening of natural products, and innovations in nanomaterials for natural product extraction. Submissions that integrate traditional knowledge with modern scientific methodologies are particularly encouraged.

By combining phytochemistry, pharmacology, biotechnology, and nutrition science, this Special Issue "Bioactive Compounds from Plants and Foods: From Traditional Medicine to Modern Applications in Nutrition and Health" seeks to highlight the growing relevance of herbal extracts, nutraceuticals, and natural compounds in the development of evidence-based functional foods and phytotherapies

Dr. Sendar Nery-Flores
Dr. Filiberto Gutierrez-Gutierrez
Dr. Walter Trujillo-Rangel
Dr. Raúl Rodríguez-Herrera
Guest Editors

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. Pharmaceuticals is an international peer-reviewed open access monthly 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 2900 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

  • herbal extracts
  • natural compounds
  • nutraceuticals
  • bioactive compounds
  • in vitro and in vivo studies
  • biological activities
  • phytochemistry
  • natural product drug discovery
  • computational screening of natural products
  • nanomaterials for natural product extraction

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Published Papers (3 papers)

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Research

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24 pages, 11242 KB  
Article
Tanyu Tongzhi Decoction Improves Cardiac Function by Inhibiting Platelet Activation and Alleviating Coronary Microthrombosis for Coronary Heart Disease Mice
by Ying Yang, Xiang Li, Danli Tang, Chengze Li, Sijia Wu, Yingying Li, Tong Lei, Wenjing Zong and Huamin Zhang
Pharmaceuticals 2026, 19(6), 823; https://doi.org/10.3390/ph19060823 - 24 May 2026
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Abstract
Background: Coronary heart disease (CHD) has a high global disease burden. According to traditional Chinese medicine theory, the main syndrome type of CHD is the syndrome of intermingled phlegm and blood stasis (SI-GPBS). Tanyu Tongzhi Decoction (TYTZD) exerts clear cardioprotective effects on CHD [...] Read more.
Background: Coronary heart disease (CHD) has a high global disease burden. According to traditional Chinese medicine theory, the main syndrome type of CHD is the syndrome of intermingled phlegm and blood stasis (SI-GPBS). Tanyu Tongzhi Decoction (TYTZD) exerts clear cardioprotective effects on CHD patients with SI-GPBS, while its specific regulatory mechanism remains unclear. Methods: Clinical serum proteomics and network pharmacology were used to screen key targets and pathways for CHD with SI-GPBS. An APOE−/− mouse model of CHD complicated with SI-GPBS was established and treated with TYTZD. Transcriptomics, proteomics and WGCNA were combined to screen core genes, with Western blotting, immunofluorescence, co-localization analysis and Carstairs staining for target verification and observation of coronary microthrombosis and endothelial injury. Results: A total of 754 differentially expressed proteins were identified in CHD patients with SI-GPBS, significantly enriched in the platelet activation pathway, with ITGA2B as the upregulated core hub protein. Network pharmacology found 94 active ingredients and 144 therapeutic targets of TYTZD for CHD with SI-GPBS, and key components bound well with ITGA2B. In APOE−/− mice with SI-GPBS, TYTZD improved cardiac function, reduced blood lipids, myocardial enzymes, aortic lipid deposition and myocardial damage, downregulated ITGA2B, F2RL2, FGA and FGB, inhibited integrin αIIbβ3 signaling, restrained endothelial activation and reduced coronary microthrombosis. Conclusions: TYTZD treats CHD with SI-GPBS mainly by inhibiting platelet activation, improving endothelial dysfunction, and reducing coronary microthrombosis. This study provides experimental basis for TYTZD’s clinical application in CHD with SI-GPBS and new ideas for TCM syndrome–disease combination research. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants and Foods: From Traditional Medicine to Modern Applications in Nutrition and Health)
39 pages, 8120 KB  
Article
Machine Learning Exploration of Food-Derived Chemical Space for Potential Nutritional Metabolic Regulators Targeting Dipeptidyl Peptidase-4
by Nada A. Alzunaidy
Pharmaceuticals 2026, 19(3), 349; https://doi.org/10.3390/ph19030349 - 24 Feb 2026
Viewed by 667
Abstract
Background: Dipeptidyl peptidase-4 (DPP4) is a key metabolic enzyme involved in postprandial glucose regulation through incretin hormone modulation, making it an important target in nutrition and metabolic health research. Although dietary and plant-derived bioactive compounds have been reported to influence DPP4, exploration of [...] Read more.
Background: Dipeptidyl peptidase-4 (DPP4) is a key metabolic enzyme involved in postprandial glucose regulation through incretin hormone modulation, making it an important target in nutrition and metabolic health research. Although dietary and plant-derived bioactive compounds have been reported to influence DPP4, exploration of the food-associated chemical space remains limited by its size and diversity. Methods: Here, we present an integrated computational framework combining machine learning, molecular docking, and molecular dynamics simulations to prioritize dietary and supplemental compounds with potential interaction capacity toward DPP4. Supervised classification models were trained on a curated DPP4 bioactivity dataset and evaluated using scaffold-based partitioning to ensure chemically realistic generalization. Results: The top-performing random forest model achieved robust performance across independent splits (mean AUC 0.889 ± 0.017; average precision 0.959 ± 0.010) and was applied to screen 69,574 food-derived compounds. Model interpretation identified recurring heteroaromatic and polar substructural features associated with predicted interaction propensity. Structure-based screening further prioritized seven food-derived compounds, including lipid-associated coenzyme A derivatives, which occupied the canonical DPP4 binding site with favorable docking scores (−13.12 to −12.06 kcal/mol). Extended molecular dynamics simulations (500 ns) demonstrated stable binding geometries, compact hydrogen-bond networks, and consistent engagement of key DPP4 residues, including Glu205, Glu206, Arg125, and Tyr631. Conclusions: Overall, our study provides a scalable computational strategy for identifying bioactive dietary and supplemental compounds with potential relevance to metabolic regulation. The framework supports nutraceutical research and functional food development by enabling targeted experimental investigation of diet–enzyme interactions. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants and Foods: From Traditional Medicine to Modern Applications in Nutrition and Health)
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Review

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31 pages, 2036 KB  
Review
Cardiovascular Effects, Phytochemistry, Drug Interactions, and Safety Profile of Foeniculum vulgare Mill. (Fennel): A Comprehensive Review
by Amal Zahi, Amama Rani, Nahida Aktary, Muntajin Rahman, Hassane Mekhfi, Abderrahim Ziyyat, Moon Nyeo Park, Abdelkhaleq Legssyer and Bonglee Kim
Pharmaceuticals 2025, 18(11), 1761; https://doi.org/10.3390/ph18111761 - 19 Nov 2025
Cited by 1 | Viewed by 3264
Abstract
Background/Objectives: Cardiovascular diseases remain the leading cause of mortality worldwide. According to the World Heart Federation, more than 500 million people were living with cardiovascular diseases in 2021. In this context, the use of medicinal plants has become increasingly widespread in populations as [...] Read more.
Background/Objectives: Cardiovascular diseases remain the leading cause of mortality worldwide. According to the World Heart Federation, more than 500 million people were living with cardiovascular diseases in 2021. In this context, the use of medicinal plants has become increasingly widespread in populations as a preventive strategy against cardiovascular disorders. Foeniculum vulgare Mill., commonly known as fennel, is an aromatic and medicinal plant recognized for its beneficial properties in the treatment of various ailments, due to its richness in bioactive compounds. This review aims to summarize and analyze the cardiovascular activities of this plant, based on experimental evidence, and to provide an updated overview of its phytochemical composition and safety profile. Methods: A comprehensive literature search was conducted using databases including PubMed, Scopus, Web of Science, and Google Scholar, encompassing all publications available up to 2024. This search included research articles, reviews, mini-reviews, and clinical studies published in English. Exclusion criteria comprised publication types such as letters, conference abstracts, unpublished theses, and non-peer-reviewed reports. Studies were also excluded if they did not specifically address Foeniculum vulgare Mill. or its cardiovascular activities. All studies were screened according to predefined inclusion and exclusion criteria, and relevant data were systematically extracted and analyzed to synthesize current knowledge on the cardiovascular activities, mechanisms of action, phytochemical composition, safety, and potential drug interactions of Foeniculum vulgare Mill. Results: Numerous in vitro and in vivo studies have demonstrated that Foeniculum vulgare Mill. exhibits a wide range of activities beneficial for cardiovascular health. These include antihypertensive, cardioprotective, vasorelaxant, anti-inflammatory, antioxidant, diuretic, hypotensive, hypolipidemic, antiplatelet, and anticoagulant effects. Such pharmacological actions are largely attributed to its rich phytochemical composition, particularly its volatile oils (e.g., trans-anethole, fenchone), flavonoids (e.g., quercetin, kaempferol), and phenolic acids (e.g., p-coumaric acid, ferulic acid). Most studies report no significant signs of toxicity. Conclusions: Foeniculum vulgare Mill. emerges as a promising medicinal plant for the prevention and management of cardiovascular diseases, owing to its multifaceted beneficial effects and its favorable safety profile. However, potential interactions with cardiovascular drugs and the current limitations of existing studies highlight the need for further clinical research to fully establish its therapeutic potential. Full article
(This article belongs to the Special Issue Bioactive Compounds from Plants and Foods: From Traditional Medicine to Modern Applications in Nutrition and Health)
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