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The 30th Anniversary of Molecules—Recent Advances in Natural Products...
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The 30th Anniversary of Molecules—Recent Advances in Natural Products Chemistry

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

Deadline for manuscript submissions: 31 December 2025 | Viewed by 2419

Special Issue Editors

Prof. Dr. Daniela Rigano

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Guest Editor
Department of Pharmacy, School of Medicine and Surgery, University of Naples Federico II, Via D. Montesano 49, 80131 Naples, Italy
Interests: natural products; secondary metabolites; structure elucidation; essential oils; NMR spectroscopy; GC-MS and LC-MS
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Maria Camilla Bergonzi

E-Mail Website
Guest Editor
Department of Chemistry, University of Florence, Sesto Fiorentino, 50019 Florence, Italy
Interests: natural products; drug delivery; liposomes; lipid nanocarriers; micro and nanoemulsions; nanoparticles; solubility; stability; bioefficacy; oral, brain and skin delivery; PAMPA test
Special Issues, Collections and Topics in MDPI journals
Dr. Dimitris P. Makris

E-Mail Website
Guest Editor
Department of Food Science & Nutrition, School of Agricultural Sciences, University of Thessaly, N. Temponera Street, 43100 Karditsa, Greece
Interests: natural antioxidants; polyphenol extraction; food and beverage polyphenols; valorization of beverage industry waste; green extraction
Special Issues, Collections and Topics in MDPI journals
Prof. Dr. Kyoko Nakagawa-Goto

E-Mail Website
Guest Editor
1. School of Pharmacy, College of Medical, Pharmaceutical and Health Sciences, Kanazawa University, Kanazawa 920-1192, Japan
2. UNC Eshelman School of Pharmacy, University of North Carolina at Chapel Hill, Chapel Hill, NC 27599-7568, USA
Interests: medicinal chemistry; drug discovery; natural products; antitumor; anti-virus; synthesis of bioactive compounds; chemical biology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The year 2025 will mark the 30th anniversary of Molecules and, in order to celebrate this exciting event, we have set up a Special Issue, “The 30th Anniversary of Molecules—Recent Advances in Natural Products Chemistry”, with the aim of publishing cutting-edge research in our Section.

Plants and microorganisms are rich sources of bioactive molecules useful for various applications in the fields of pharmaceutical, cosmetic, and food research. Natural products are fascinating molecules in drug discovery for their exciting structure variability and for their interaction with various targets. Furthermore, natural products can be used as ingredients or bioactive compounds in food and natural health products.

The purpose of this Special Issue is to feature the latest, high-quality, advanced research and knowledge contributed by various research groups working on natural products.

Contributions to this Special Issue may cover all research aspects related to the extraction, identification, and characterization of bioactive molecules from plants and microorganisms, their chemical synthesis, the evaluation of their biological activities, their use in the field of food research, and their formulation for pharmaceutical or cosmetic applications.

Original research papers and review articles on these different areas are welcome.

Prof. Dr. Daniela Rigano
Prof. Dr. Maria Camilla Bergonzi
Dr. Dimitris P. Makris
Prof. Dr. Kyoko Nakagawa-Goto
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 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

  • natural compounds
  • bioactive molecules
  • drug discovery
  • pharmacological activity
  • formulations, drug delivery systems
  • food applications and additives
  • cosmetic applications
  • synthesis

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Published Papers (4 papers)

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Research

14 pages, 3301 KiB  
Article
Targeted Dereplication of H. patulum and H. hookeranium Extracts: Establishing MS/MS Fingerprints for the Identification of Polycyclic Polyprenylated Acylphloroglucinols
by Annabelle Dugay, Florence Souquet, David Hozain, Gilles Alex Pakora, Didier Buisson, Séverine Amand, Marie-Christine Lallemand and Raimundo Gonçalves de Oliveira Junior
Molecules 2025, 30(12), 2531; https://doi.org/10.3390/molecules30122531 - 10 Jun 2025
Abstract
In this study, we combined automated annotation tools with targeted dereplication based on MS/MS fragmentation pathway studies to identify polycyclic polyprenylated acylphloroglucinols (PPAPs) in Hypericum species, using H. patulum and H. hookeranium as a case study. These species, extensively used in traditional medicine, [...] Read more.
In this study, we combined automated annotation tools with targeted dereplication based on MS/MS fragmentation pathway studies to identify polycyclic polyprenylated acylphloroglucinols (PPAPs) in Hypericum species, using H. patulum and H. hookeranium as a case study. These species, extensively used in traditional medicine, exhibit morphological similarities that often result in misidentification. Following UHPLC-HRMS/MS analysis of plant extracts, a molecular network approach facilitated a comprehensive comparison of their chemical composition, assigning specific clusters to O-glycosylated flavonoids and PPAPs. Eight peaks, including quercitrin, isoquercitrin, procyanidins, chlorogenic acid, quercetin, and glycosylated derivatives, were annotated from the GNPS database. For PPAPs, despite the structural complexity posing challenges for automated annotation using public databases, our targeted-dereplication strategy, relying on in-house spectral data, led to the putative identification of 22 peaks for H. patulum and H. hookeranium. Key compounds such as hyperforin, hyperscabrone K, and garcinialliptone M were detected in both species, underscoring their chemical similarity. MS/MS fragmentation pathways, particularly the successive losses of isobutene and isoprenyl units, emerged as a consistent signature for PPAP detection and may be useful for selecting PPAP-enriched extracts or fractions for further phytochemical investigations. Full article
(This article belongs to the Special Issue The 30th Anniversary of Molecules—Recent Advances in Natural Products Chemistry)
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16 pages, 3325 KiB  
Article
1H-NMR Guided Isolation of Bioactive Compounds from Species of the Genus Piper
by Celso R. Oliveira, Megan J. Burroughs, Lora A. Richards, Lee A. Dyer, Federico Urbano-Muñoz, Camryn Lee, Megan Warner, Craig D. Dodson, Ian S. Wallace and Christopher S. Jeffrey
Molecules 2025, 30(9), 2020; https://doi.org/10.3390/molecules30092020 - 30 Apr 2025
Viewed by 916
Abstract
The discovery of bioactive natural products is often challenged by the complexity of isolating and characterizing active compounds within diverse mixtures. Previously, we introduced a 1H NMR-based weighted gene correlation network analysis (WGCNA) approach to identify spectral features linked to growth inhibitory [...] Read more.
The discovery of bioactive natural products is often challenged by the complexity of isolating and characterizing active compounds within diverse mixtures. Previously, we introduced a 1H NMR-based weighted gene correlation network analysis (WGCNA) approach to identify spectral features linked to growth inhibitory activity of Piper (Piperaceae) leaf extracts against model plant, fungal, and bacterial organisms. This method enabled us to prioritize specific spectral features linked to bioactivity, offering a targeted approach to natural product discovery. In this study, we validate the predictive capacity of the WGCNA by isolating the compounds responsible for the bioactivity-associated resonances and confirming their antifungal efficacy. Using growth inhibition assays, we verified that the isolated compounds, including three novel antifungal agents, exhibited significant bioactivity. Notably, one of these compounds contains a rare imidazolium heterocyclic motif, marking a new structural class in Piper. These findings substantiate the 1H NMR-based WGCNA as a reliable tool for identifying structural types associated with biological activity, streamlining the process of discovering bioactive natural products in complex extracts. Full article
(This article belongs to the Special Issue The 30th Anniversary of Molecules—Recent Advances in Natural Products Chemistry)
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17 pages, 1546 KiB  
Article
Influence of Copigmentation and Encapsulation on Stability and Antioxidant Activity of Anthocyanins from Blue and Pink Cornflower (Centaurea cyanus L.) Flowers
by Aleksandra Popowska and Joanna Oracz
Molecules 2025, 30(7), 1467; https://doi.org/10.3390/molecules30071467 - 26 Mar 2025
Cited by 1 | Viewed by 456
Abstract
The aim of this study was to determine the optimal conditions for copigmentation and encapsulation of anthocyanins extracted from blue and pink cornflower (Centaurea cyanus L.) flowers and to produce encapsulates resistant to environmental factors. Extracts rich in anthocyanins were encapsulated using [...] Read more.
The aim of this study was to determine the optimal conditions for copigmentation and encapsulation of anthocyanins extracted from blue and pink cornflower (Centaurea cyanus L.) flowers and to produce encapsulates resistant to environmental factors. Extracts rich in anthocyanins were encapsulated using spray-drying and sublimation techniques. Baicalin and chlorogenic acid were successfully used as copigmentation agents for blue and pink cornflower anthocyanins. The extracts and encapsulates obtained were subjected to stability tests to assess the stability of color and changes in total anthocyanins content, total phenolic compounds content, and antioxidant activity under exposure to high temperature and UV radiation. The developed encapsulation method effectively protects anthocyanins from adverse environmental conditions. The obtained preparations were characterized by a high content of anthocyanins and phenolic compounds as well as a strong antioxidant potential. The highest stability was demonstrated by anthocyanin encapsulates isolated from the pink flowers of the cornflower, obtained by spray-drying with the addition of a copigment (chlorogenic acid or baicalin) and with a weight ratio of anthocyanin extract to carrier of 1:10. The results of this study suggest that anthocyanin preparations from cornflower, after encapsulation and copigmentation with baicalin or chlorogenic acid, can be used as stable colorants in the food industry as well as functional ingredients providing high levels of antioxidant activity. Full article
(This article belongs to the Special Issue The 30th Anniversary of Molecules—Recent Advances in Natural Products Chemistry)
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13 pages, 1483 KiB  
Article
From Waste to Value: Solubility and Dissolution Enhancement of Bioactive Extracts from Olive Leaves Using Poloxamers
by Muhammad Wasim and Maria Camilla Bergonzi
Molecules 2025, 30(4), 928; https://doi.org/10.3390/molecules30040928 - 17 Feb 2025
Viewed by 671
Abstract
The European Union, producing over 2.5 billion tons of waste annually, has prompted the European Parliament to implement legal measures and encourage the shift towards a circular economy. Millions of tons of biowaste from olive plant leaves are generated annually, resulting in environmental [...] Read more.
The European Union, producing over 2.5 billion tons of waste annually, has prompted the European Parliament to implement legal measures and encourage the shift towards a circular economy. Millions of tons of biowaste from olive plant leaves are generated annually, resulting in environmental and economic challenges. To address this, the biowaste of olive leaves was valorized, resulting in the extraction of valuable components, triterpenes and polyphenols, which hold potential pharmaceutical, food, or cosmetic applications. Our research involved the formulation of a triterpene extract (TTP70, 70% triterpenes) as a solid dispersion using Poloxamer-188 (P188) and Poloxamer-407 (P407). The solid dispersions were prepared using a kneading method and various extract-to-polymer weight ratios, including 1:1, 1:2, and 1:5. The influence of hydrophilic carriers on the solubility, dissolution profile, and in vitro passive permeability of TTP70 was evaluated. Both carriers and all considered weight ratios significantly improved the solubility of hydrophobic extract and the dissolution of triterpenes. PAMPA experiments demonstrated the efficacy of the formulation in improving the passive permeation of triterpenes. Subsequently, the solid dispersions were physically mixed with a polyphenol-enriched extract (OPA40, 49% of polyphenols) also obtained from olive leaves, and they were used to fill hard gelatin capsules and produce an oral dosage form. The composite formulations improved the dissolution of both classes of constituents. Full article
(This article belongs to the Special Issue The 30th Anniversary of Molecules—Recent Advances in Natural Products Chemistry)
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