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Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities

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

Deadline for manuscript submissions: 31 May 2026 | Viewed by 10180

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Special Issue Editors

Dr. Ana Lima

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Guest Editor

Institute of Agricultural and Environmental Research and Technology (IITAA), University of the Azores, 9700-042 Angra do Heroísmo, Terceira, Azores, Portugal
Interests: essential oils; plant secondary metabolites; chromatographic techniques; biological activities
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Elisabete Maria de Castro Lima

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Guest Editor

Department of Physics, Chemistry and Engineering (DPCE) and Institute of Agricultural and Environmental Research and Technology (IITAA), University of Azores, 9500-321 Ponta Delgada, São Miguel, Azores, Portugal
Interests: organic chemistry; natural products; phytochemistry; essential oils; biological activities
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

Volatile organic compounds (VOCs) are among the most well-known plant specialized metabolites gaining increasing attention due to their ecological functions, chemical diversity, and wide-ranging biological properties. These molecules play key roles in plant defence, communication, and adaptation, and they also hold tremendous potential for applications across the pharmaceutical, agrochemical, food, and cosmetic industries.

This Special Issue aims to gather high-quality original research and review articles that explore the extraction methods, chemical profiling, and functional properties of VOCs from a wide variety of plant species. Emphasis will be placed on sustainable and innovative extraction technologies, including green and circular approaches that valorise agricultural and forestry residues as raw materials.

We encourage submissions that address topics including, but not limited to, the following:

Innovative and sustainable extraction techniques (e.g., hydrodistillation, microwave-assisted extraction, supercritical fluid extraction).
Chemical characterization of plant VOCs using GC-MS, GC×GC, enantioselective analysis, and related methods.
Biological activities of plant VOCs, such as
- Antioxidant;
- Anti-inflammatory;
- Antimicrobial (bacterial, fungal, viral);
- Insecticidal and pesticidal;
- Neuroprotective and psychopharmacological effects.
Structure–activity relationships (SARs),
Valorisation of by-products and waste biomass from agro-industrial and forestry processes
Ecological functions and interactions of plant VOCs
Formulation and delivery systems for plant VOC-based products.

This Special Issue seeks to promote the development of nature-based solutions through the integration of phytochemistry, pharmacology, biotechnology, and sustainable industrial practices.

Dr. Ana Lima
Prof. Dr. Elisabete Maria de Castro Lima
Guest Editors

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Keywords

plant volatile organic compounds
biosynthesis and emission
essential oils
biological activities
green extraction
omics technologies
circular bioeconomy

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Published Papers (5 papers)

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Research

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14 pages, 2436 KB

Open AccessArticle

Date Palm Pollen (Phoenix dactylifera L.) Phytoestrogens as Natural Modulators of Estrus in Goats: A Molecular and Phytochemical Insight

by Amr Kchikich, Anass Ben Moula, Ayoub Kounnoun, Said Barrijal, Mohammed El Maadoudi, Nathalie Kirschvink, Youssef Chebli, Samira El Otmani, Bouchra El Amiri, Naoual Alahlah and Mouad Chentouf

Molecules 2026, 31(5), 898; https://doi.org/10.3390/molecules31050898 - 9 Mar 2026

Viewed by 480

Abstract

Reproductive management in goats remains challenging due to seasonal breeding and the use of hormones that raise concerns about immunogenicity, cost, sustainability, and animal welfare. In this study, we evaluated date palm pollen (Phoenix dactylifera L.) (DPP) as a natural source of estrogenic compounds capable of modulating reproductive function. DPP was extracted using methanol, ethanol, acetone, and hexane, and the extracts were analyzed by ultra-performance liquid chromatography. Quercetin and coumestrol were detected in the methanolic and ethanolic extracts at comparable levels (quercetin 0.043–0.044 mg/g; coumestrol 0.987–1.015 mg/g of extract) (p > 0.05). The acetone extract contained significantly lower concentrations (quercetin 0.017 mg/g; coumestrol 0.033 mg/g of extract), while the hexane extract showed no detectable amounts. Molecular docking using the crystallographic structure of estrogen receptor alpha (PDB:6PIT) showed that both compounds interact with key residues of the receptor’s ligand-binding domain. Coumestrol exhibited the highest affinity (−9.3 kcal/mol), surpassing 17-β estradiol (−8.9 kcal/mol), forming several hydrogen bonds and hydrophobic contacts. Quercetin showed a lower affinity (−7.2 kcal/mol) but maintained stabilizing interactions compatible with partial agonist activity. Overall, methanol and ethanol were the most effective solvents for extracting phytoestrogens from DPP, and the findings support their potential as natural alternatives to hormones for estrus induction in goats. Full article

(This article belongs to the Special Issue Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities)

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21 pages, 4724 KB

Open AccessArticle

GC/MS and PCA Analysis of Volatile Compounds Profile in Various Ilex Species

by Anna Zwyrzykowska-Wodzińska, Piotr Okińczyc, Jakub Szperlik, Bogdan Jarosz, Przemysław Bąbelewski, Antoni Szumny, Zdenek Zadák, Anna Jankowska-Mąkosa and Damian Knecht

Molecules 2025, 30(21), 4230; https://doi.org/10.3390/molecules30214230 - 29 Oct 2025

Cited by 1 | Viewed by 1399

Abstract

Species of Ilex genus are particularly rich in bioactive constituents such as polyphenols, saponins, and alkaloids. In terms of phytochemical research, volatile compounds have not been as widely investigated as non-volatile ones. Therefore, in the present research we investigated the phytochemical profile of selected Ilex species by headspace-solid phase-microextraction coupled with gas chromatography-mass spectrometry (HD-SPME-GC/MS). Phytochemical profile between the same and different species was variable. For this reason, it was investigated by principal component analysis (PCA), matrix correlation (calculation of R² and Pearson correlation parameter between samples) as well as hierarchical clustering (dendrogram). In our results, we exhibited that the amount of (Z)-2-hexenal and methyl salicylate was the most important factor for ascertaining similarity between samples. However, concentrations of some of these components were insufficient to describe all dependencies between Ilex specimens. Further analyses (PCA and dendrogram), exhibited that thymoquinone had secondary impact on phytochemical profiles similarity, as did o-methyl-anisole, (E)-2-decenal, salicylaldehyde and (Z)-3-hexen-1-ol. Differences of profile between samples may result from many factors such as local environmental conditions, creation of different chemotypes or even infestation by unknown pathogens or the presence of non-pathogenic microorganisms. Further research is required to investigate this phenomenon. Moreover, it was found that some of Ilex species may be potential sources of bioactive volatile components. Full article

(This article belongs to the Special Issue Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities)

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Review

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53 pages, 4246 KB

Open AccessReview

Advances in Natural Product Extraction: Established and Emerging Technologies

by Carsyn R. Travis, Jared McMaster and Fatima Rivas

Molecules 2026, 31(7), 1136; https://doi.org/10.3390/molecules31071136 - 30 Mar 2026

Viewed by 1103

Abstract

Natural product research has experienced substantial growth over the past two decades, driven by a renewed appreciation for the structural complexity and biological relevance of compounds derived from nature. Technological advances in separation science, spectroscopic characterization, and high-sensitivity bioassays have collectively restored natural products to a position of prominence in modern drug discovery efforts. Nature remains the most prolific source of bioactive molecular diversity, drawing from microorganisms, plants, and marine life to offer a vast reservoir of structurally novel scaffolds whose pharmacological potential remains largely unexplored. Effective extraction and isolation remain foundational to natural product research, as the quality and purity of isolated compounds directly govern the reliability of downstream biological evaluation. Recent years have witnessed remarkable innovation in this space, spanning green and designer solvent systems, pressurized and ultrasound-assisted extraction platforms, supercritical fluid techniques, and integrated purification workflows that dramatically reduce processing time while improving compound recovery and analytical throughput. Particularly noteworthy is the growing application of artificial intelligence and machine learning tools for solvent selection, extraction optimization, and metabolite dereplication, which in combination with advanced phase-separation strategies and informatic platforms have substantially expanded the scope of detectable and characterizable metabolites within complex biological matrices. This review summarizes recent progress in extraction and isolation methodologies supporting natural product research, with particular emphasis on combinatorial extraction strategies, next-generation solvent systems, and AI-driven applications that have collectively improved operational efficiency, selectivity, and analytical output over the past five years. Full article

(This article belongs to the Special Issue Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities)

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36 pages, 8056 KB

Open AccessReview

Cistus ladanifer L.: Essential Oils, Volatiles, By-Products, and Their Biological Properties

by Custódia Gago, Boulanouar Bakchiche, Tahar Djekhioua and Maria da Graça Miguel

Molecules 2025, 30(22), 4425; https://doi.org/10.3390/molecules30224425 - 16 Nov 2025

Cited by 1 | Viewed by 1498

Abstract

Cistus ladanifer L., commonly known as gum rockrose, is a Mediterranean shrub of growing interest due to its valuable essential oils (EOs) and labdanum resin. This review synthesizes current knowledge on the chemical composition and biological activities of EOs and hydrolates from C. ladanifer across Mediterranean regions, with particular emphasis on Spain, Portugal, Morocco, and France. α-Pinene, viridiflorol, and camphene were found to be the major constituents in the EOs with antioxidant and antimicrobial properties. Additionally, the identified biological properties have prompted studies exploring innovative strategies such as nanoparticle encapsulation, the development of bioactive films, and the incorporation of EOs into food and pharmaceutical packaging. By-products from EO distillation, including lignocellulosic residues, the extraction of phenolic-rich compounds, and hydrolates, have shown potential for value-added applications. Altogether, C. ladanifer represents a versatile species with possible applications in cosmetics, pharmaceutical development, and the food industry. Full article

(This article belongs to the Special Issue Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities)

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Other

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31 pages, 3633 KB

Open AccessSystematic Review

Managing Vibrio parahaemolyticus and Vibrio alginolyticus Infections in the Whiteleg Shrimp (Penaeus vannamei): A Systematic Review

by Nicolás Renato Jara-Medina, Ariana Cecibel Cedeño-Pinargote, Andrea Beltrán-Noboa, Eduardo Tejera and António Machado

Molecules 2025, 30(17), 3620; https://doi.org/10.3390/molecules30173620 - 4 Sep 2025

Cited by 5 | Viewed by 4909

Abstract

Background: This systematic review aims to evaluate the effectiveness of various treatments and strategies for managing infections caused by Vibrio parahaemolyticus and Vibrio alginolyticus in whiteleg shrimp (Penaeus vannamei). Shrimp aquaculture faces significant challenges from these pathogens, resulting in substantial economic losses. Vibrio species are known for their ability to form biofilms, enhancing their resistance to conventional treatments. Methods: The review follows the PRISMA guidelines, searching Scopus and PubMed databases for relevant studies on antibiotics and plant extracts used against these pathogens. Data were extracted and analysed to assess the effectiveness of different treatments, including antibiotics, plant extracts, and combined therapies. Results: The review found that while antibiotics remain widely used, the emergence of antibiotic-resistant strains necessitates alternative strategies. Plant extracts, rich in bioactive compounds such as flavonoids, showed promising antimicrobial activity. Combined therapies involving antibiotics and plant extracts were also explored for their potential to enhance treatment efficacy and reduce resistance. Conclusions: The findings underscore the importance of addressing biofilm formation in managing Vibrio-related infections and highlight the need for further research to develop sustainable and effective treatment protocols for shrimp aquaculture. Full article

(This article belongs to the Special Issue Plant Volatile Organic Compounds: Extraction, Characterization and Biological Activities)

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