Secondary Metabolites: Green Isolation, AI-Assisted Elucidation, and Mechanistic Insight
A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Natural Products Chemistry".
Deadline for manuscript submissions: 28 February 2026 | Viewed by 122
Special Issue Editors
Interests: natural product chemistry; synthesis, structural elucidation; NMR spectroscopy; bioactive compounds structure–activity relationships
Special Issues, Collections and Topics in MDPI journals
Interests: chemistry of natural compounds; isolation and structure elucidation of bioactive compounds; spectroscopic techniques (NMR, MS, IR, UV-Vis); structure–activity relationship; bioactivity screening
Special Issue Information
Dear Colleagues,
Secondary metabolite research has evolved far beyond the classical “extract–fractionate–test” paradigm, catalyzed by disruptive technologies in analytical chemistry, multi-omics, and artificial intelligence. While earlier Molecules collections have showcased improved extraction protocols and standard bioassays or surveyed specific taxonomic groups, the present Special Issue aims at capturing the next leap: integrative, data-driven discovery and mechanistic insight across all biological kingdoms.
We invite contributions that move beyond the classical workflow and highlight integrative, mechanism-oriented strategies in secondary-metabolite discovery. Submissions should emphasize at least one of the following: (i) innovative isolation/enrichment (green, flow, microfluidic, or otherwise enabling difficult analytes); (ii) advanced structure elucidation (high-resolution MS, cutting-edge NMR including hyphenated or DNP approaches, robust quantum/AI-assisted dereplication and annotation); (iii) omics-enabled discovery (uncovering cryptic pathways or chimeric metabolites); (iv) mechanism-centric bioactivity (target deconvolution, chemoproteomics, phenotypic-to-target workflows, or organ-on-chip); and/or (v) translation and scalability (biotransformations, semisynthesis, or platform technologies that bridge discovery to application).
To promote rigor and reuse, we particularly welcome studies that implement FAIR data practices and deposit raw/curated spectral resources to public repositories. Application domains may include human health, agro-biocontrol, nutraceuticals, flavor and fragrance, and materials, provided the structure–function–mechanism connection is demonstrated.
Scope and novelty criteria (what is wanted/accepted):- Methodological innovation that clearly exceeds routine practice.
- Integrated chemical + (meta)metabolomic or AI pipelines.
- Convincing mechanistic or target-level insight into bioactivity.
- Demonstrated paths to scalability/translation (flow, biocatalysis, etc.).
- Open, reusable datasets and transparent workflows.
- Out of scope: routine extraction/characterization paired with single bioassays without methodological novelty, integrative analysis, or mechanism.
Formats include original articles, short communications describing breakthrough methodology, and critical reviews that map future directions, e.g., ethical AI in natural-product discovery, FAIR data standards, or the convergence of metabolite annotation with big-data spectral repositories.
By assembling interdisciplinary perspectives, this Special Issue intends to serve as a blueprint for “secondary metabolite science 4.0”, charting a path from nano-scale detection to macro-scale impact. We look forward to your cutting-edge contributions that will redefine the chemical space and biological relevance of secondary metabolites.
Prof. Dr. Niko Radulović
Guest Editors
Dr. Miljana Đorđević Zlatković
Guest Editor Assistant
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 100 words) can be sent to the Editorial Office for announcement on this website.
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
- secondary metabolites
- natural products
- AI/ML dereplication
- metabolomics
- advanced NMR/MS
- green/flow isolation
- chemoproteomics
- mechanism of action
- FAIR data
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