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Bioactives from Natural Products

A special issue of International Journal of Molecular Sciences (ISSN 1422-0067). This special issue belongs to the section "Bioactives and Nutraceuticals".

Deadline for manuscript submissions: 20 April 2026 | Viewed by 327

Special Issue Editor


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Guest Editor
1. Universidade de Vigo, Nutrition and Food Group (NuFoG), Department of Analytical Chemistry and Food Science, Instituto de Agroecoloxía e Alimentación (IAA)–CITEXVI, 36310 Vigo, Spain
2. Investigaciones Agroalimentarias Research Group, Galicia Sur Health Research Institute (IIS Galicia Sur), SERGAS-UVIGO, 36312 Vigo, Spain
Interests: organic chemistry; analytical chemistry; food science; agronomy; bioactive compounds; nutraceuticals

Special Issue Information

Dear Colleagues,

Throughout history, plant species, microorganisms, and marine organisms have been used by diverse cultures as a source of traditional remedies for the treatment and prevention of diseases. This ancient knowledge has served as the basis for the development of modern medicine, where the systematic study of these organisms continues to reveal their enormous therapeutic potential. In this context, natural products constitute an exceptional source of bioactive compounds with increasingly relevant applications in therapeutic, preventive, and biotechnological fields. In recent decades, the growing scientific interest in these secondary metabolites has been driven by significant advances in high-resolution analytical techniques, molecular biology, and omics platforms.

This Special Issue of the International Journal of Molecular Sciences, entitled “Bioactives from Natural Products”, aims to compile original research and reviews addressing the latest findings related to bioactive compounds of natural origin. Special attention will be given to studies that delve into the molecular mechanisms of action, the evaluation of their biological activity, and their potential application in the treatment or prevention of human diseases.

We cordially invite the scientific community to submit manuscripts that include, among other topics, the following:

  • Isolation and characterization of new bioactive compounds.
  • Evaluation of antioxidant, anti-inflammatory, antimicrobial, antitumor, or neuroprotective activities.
  • Mechanistic studies in in vitro and in vivo models.
  • Applications in pharmacology, nutraceuticals, and cosmetics.
  • Use of omics technologies and bioinformatics approaches.
  • Innovations in formulation and delivery systems.
  • Bioprospecting strategies in diverse natural sources.

We hope this Special Issue will foster interdisciplinary knowledge exchange and stimulate the development of innovative solutions based on natural products. Accepted articles will contribute to a better understanding of the therapeutic potential of natural bioactive compounds and their potential use in the context of human health.

Dr. Antía González Pereira
Guest Editor

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. International Journal of Molecular Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. There is an Article Processing Charge (APC) for publication in this open access journal. For details about the APC please see here. 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

  • natural products
  • bioactive compounds
  • therapeutic potential
  • secondary metabolites
  • omics technologies
  • biotechnology
  • phytochemistry
  • metabolomics

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Published Papers (1 paper)

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Research

27 pages, 5929 KB  
Article
A Multi-Layered Analytical Pipeline Combining Informatics, UHPLC–MS/MS, Network Pharmacology, and Bioassays for Elucidating the Skin Anti-Aging Activity of Melampyrum roseum
by Min Hyung Cho, JangHo Ha, Haiyan Jin, SoHee An and SungJune Chu
Int. J. Mol. Sci. 2025, 26(24), 11853; https://doi.org/10.3390/ijms262411853 - 8 Dec 2025
Abstract
Oxidative stress, UV exposure, inflammation, and extracellular matrix degradation collectively drive skin aging, underscoring the need for safe, multi-target therapeutic options. We developed and applied an integrated analytical pipeline combining UHPLC–MS/MS metabolomics, computational analyses (network pharmacology, molecular docking, and molecular dynamics simulation), and [...] Read more.
Oxidative stress, UV exposure, inflammation, and extracellular matrix degradation collectively drive skin aging, underscoring the need for safe, multi-target therapeutic options. We developed and applied an integrated analytical pipeline combining UHPLC–MS/MS metabolomics, computational analyses (network pharmacology, molecular docking, and molecular dynamics simulation), and experimental bioassays to efficiently identify and characterize novel natural products with anti-aging potential. This workflow was applied to Melampyrum roseum Maxim., a previously unassessed hemiparasitic plant of the Orobanchaceae family, to elucidate its bioactive potential against skin aging. UHPLC–MS/MS profiling annotated 13 secondary metabolites, predominantly flavone aglycones, iridoid glycosides, and phenylpropanoid derivatives. Network pharmacology analysis linked these metabolites to 172 potential skin-aging-associated targets, mainly within inflammatory, ECM, and oxidative-stress pathways. Molecular docking and 100-ns molecular dynamics simulations confirmed stable ligand-target interactions with favorable binding energies, particularly with AKT1, EGFR, PTGS2 and XDH. Validating these predictions, the M. roseum extract demonstrated significant antioxidant activity and effectively suppressed key inflammatory mediators (IL-6, TNF-α, COX-2) and MMP-1 levels in UVB-exposed fibroblasts, notably without significant cytotoxicity. Collectively, these findings demonstrate that M. roseum harbors multifunctional metabolites that modulate key inflammatory and matrix-regulatory pathways, providing preliminary mechanistic evidence for its potential as a promising candidate for natural anti-aging applications. Full article
(This article belongs to the Special Issue Bioactives from Natural Products)
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