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Expanding Natural Product Collections: From Diverse Biological and Food Sources to Innovative Structures

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 813

Special Issue Editors


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Guest Editor
Department of Chemistry and Technologies of Drugs, Sapienza University of Rome, Rome, Italy
Interests: natural products chemistry; creation of natural product collections; drug discovery from plant-derived compounds

E-Mail Website
Guest Editor Assistant
Department of Chemistry and Technologies of Drugs, Sapienza University of Rome, Rome, Italy
Interests: natural products chemistry; drug discovery; isolation and purification of secondary metabolites; structural optimization of bioactive natural compounds and their analogues

Special Issue Information

Dear Colleagues,

Natural products continue to serve as a critical reservoir of bioactive molecules, supporting innovation in drug discovery, nutraceutical development, and chemical biology. Their remarkable chemical diversity, biological relevance, and structural complexity make them invaluable tools for exploring biologically relevant chemical space and developing new therapeutic agents.

However, traditional workflows in natural product research, which have often focused on a narrow range of sources and linear isolation protocols, are no longer sufficient to unlock the full potential of this resource. Recent advances in high-resolution metabolomics, synthetic derivatization, and bioinformatics now facilitate the creation of enriched and diversified natural product collections.

We are pleased to invite you to contribute to the Special Issue "Expanding Natural Product Collections: From Diverse Biological and Food Sources to Innovative Structures", to be published in Molecules.

This Special Issue will focus on the design, development, and application of natural product extracts and pure compound collections derived from plants, microbes, fungi, marine organisms, and underexplored sources, including agro-food materials, endemic species, medicinal and officinal plants, and ecological niches. Particular attention will be given to integrated approaches that combine advanced isolation techniques, high-resolution metabolomic profiling, scaffold diversification, and the construction of well-curated collections—both physical and digital—that support translational research and high-throughput screening.

The topic aligns with the scope of Molecules, especially its sections Natural Products Chemistry, by promoting the development of compound collections and analytical frameworks that enable high-throughput screening, bioactivity profiling, and translational research. The Special Issue also aims to support the journal’s mission to integrate natural product science with applications in drug discovery, food science, and biotechnology.

In this Special Issue, we welcome original research articles and comprehensive reviews. Research areas may include, but are not limited to, the following:

  • Development and curation of extract or fraction collections from plants, microbes, fungi, marine organisms, and food-derived materials.
  • Structure-guided isolation and dereplication using high-resolution mass spectrometry and NMR-based metabolomics.
  • Bioprospecting in underexplored ecosystems and biosynthetic gene cluster mining for cryptic natural products.
  • Chemical or biosynthetic derivatization of natural scaffolds to generate novel analogues and enhance library diversity.
  • Cheminformatics and database construction for open-access or targeted natural product collections.
  • Application of metabolomics and phytochemical profiling to food, herbal products, and officinal plants.
  • Innovative methodologies for the purification, enrichment, and characterization of structurally complex matrices.
  • Case studies demonstrating how curated natural product collections have supported lead identification, mechanism-of-action studies, or biological screening.

We look forward to receiving your contributions and to fostering a collaborative, interdisciplinary discussion on the dynamic role of natural product collections in modern research.

Dr. Francesca Ghirga
Guest Editor

Dr. Silvia Cammarone
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 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

  • natural product collections
  • targeted and untargeted metabolomics
  • synthetic and semi-synthetic derivatives
  • bioassay-guided isolation
  • structure elucidation
  • cheminformatics in natural product research
  • natural product-inspired drug and nutraceutical discovery
  • food and medicinal plant chemistry

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Published Papers (1 paper)

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Research

22 pages, 1189 KB  
Article
Artificial Intelligence Assisted Optimization of Ramaria obtusissima Extracts and Their Integrated Chemical and Biological Characterization
by İskender Karaltı, Mustafa Sevindik and Ilgaz Akata
Molecules 2026, 31(5), 870; https://doi.org/10.3390/molecules31050870 - 5 Mar 2026
Viewed by 420
Abstract
In this study, the biological activities of extracts obtained from Ramaria obtusissima were optimized using response surface methodology (RSM) and artificial neural networks-genetic algorithm (ANN-GA) approaches, and the chemical and biological profiles of the obtained extracts were evaluated with a holistic approach. Antioxidant [...] Read more.
In this study, the biological activities of extracts obtained from Ramaria obtusissima were optimized using response surface methodology (RSM) and artificial neural networks-genetic algorithm (ANN-GA) approaches, and the chemical and biological profiles of the obtained extracts were evaluated with a holistic approach. Antioxidant potential was determined using FRAP, DPPH, TAS, TOS, and OSI parameters. It was found that the extract optimized with ANN-GA had significantly higher FRAP (242 ± 3 mg Trolox equivalent/g), TAS (6.64 ± 0.04 mmol/L), and DPPH (154 ± 3 mg Trolox equivalent/g) values compared to the RSM extract, while its OSI value was lower. Anticholinesterase activities were evaluated using IC50 values, and it was determined that the ANN-GA extract exhibited a stronger inhibitory effect on acetylcholinesterase (95 ± 2 µg/mL) and butyrylcholinesterase (125 ± 3 µg/mL) compared to the RSM extract. Antiproliferative effects were investigated in A549, MCF-7, and DU-145 cell lines, and a significant and dose-dependent suppression of cell proliferation was observed in all three cell lines, particularly at concentrations of 100 and 200 µg/mL. The chemical profile was determined using LC-MS/MS and GC-MS techniques. Higher levels of phenolic compounds such as gallic acid (6694.5 ± 4.9 mg/kg), caffeic acid (3374.8 ± 4.9 mg/kg), and quercetin (1563.1 ± 2.3 mg/kg) were found in the ANN-GA extract. GC-MS analyses showed that the ANN-GA extract has a richer lipophilic component profile in terms of biologically active fatty acids and ester derivatives. The findings reveal that AI-assisted optimization offers a powerful and effective approach to enhancing the biological efficacy of mushroom-derived natural products. Full article
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