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Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition

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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 August 2026 | Viewed by 7430

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Dr. Kristina Ložienė

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State Scientific Research Institute Nature Research Centre, Vilnius, Lithuania
Interests: medicinal and aromatic plants; phytochemistry; secondary plant metabolites; essential oils; tannins; GC chromatography; mass spectrometry; plant population biology; plant resources; economic botany
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Dear Colleagues,

In line with the progress of chemistry, not only have the structures and biosynthetic pathways of many natural compounds been discovered, but synthetic analogues have also been created. Although these nature-identical chemical compounds are less expensive, they do not always replicate all the characteristics and biological activities of natural compounds. Furthermore, synthetic analogues are more likely to trigger allergic reactions and reduce resistance to microorganisms. Secondary plant metabolites are eco-friendly compounds with a wide range of biological activities and a variety of applications in pharmaceuticals, cosmetics, food, agriculture and other fields. Essential oils and other kinds of herbal extracts are mixtures of various constituents with different properties and different mechanisms of bio-action, which may work in synergy. Therefore, the search for methods of isolating secondary metabolites from plants, to investigate their biological activity and potential applications, is highly relevant. The aim of this Special Issue is to provide a forum for leading scientists and academics all over the world to share their latest research achievements and to discuss new ideas and developments in the area of bioactive phytochemistry. In this Special Issue, original and review articles, as well as short communications, on this topic are welcome. We look forward to reviewing your contributions.

Dr. Kristina Ložienė
Guest Editor

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Keywords

medicinal and aromatica plant resources
plant extracts
essential oils
secondary metabolites
chromatography
mass spectrometry
bioactivity
synergism
application

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Published Papers (8 papers)

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Research

36 pages, 2738 KB

Open AccessArticle

Pioneering Investigation on the Larvicidal Mechanism and Chemical Profile of Piper humillimum C.DC. (Piperaceae) Essential Oil: Integrating In Vivo, In Vitro, and In Silico Models Against Aedes aegypti (Linnaeus, 1762) and Anopheles darlingi Root, 1926 (Culicidae)

by André C. de Oliveira, Maria Luiza L. da Costa, Gabriel M. Marcusso, Rejane C. Simões, Raynner N. G. Serrão, Élder Augusto G. Figueira, Gilson S. de Lima, Aldenora dos S. Vasconcelos, Jéssica A. Marques, Hector H. F. Koolen, Felipe M. A. da Silva, Ingrity S. Costa Sá, Rita de C. Saraiva Nunomura, Sergio M. Nunomura and Rosemary A. Roque

Molecules 2026, 31(11), 1960; https://doi.org/10.3390/molecules31111960 - 4 Jun 2026

Viewed by 196

Abstract

Aedes aegypti and Anopheles darlingi represent health challenges due to synthetic insecticide resistance. Hence, the essential oil from Piper humillimum is an alternative for vector control. In this study, the essential oil (3.5 ± 0.4% yield) alongside germacrene D (61.51%) and δ-cadinene (17.46%) showed larvicidal activity (LC₅₀ of 34.75 to 46.04 µg/mL), accompanied by an increase of hydrogen peroxide (H₂O₂) production (36.67 ± 1.52 to 81.33 ± 1.52 µmol H₂O₂ min⁻¹ mg⁻¹ protein), causing lipid (43.3 ± 6.02 to 81.67 ± 3.05 nmol malondialdehyde mg⁻¹ protein) and protein damages (61.67 ± 6.80 to 83.00 ± 2.64 nmol carbonyls mg⁻¹ protein). Further triggering an increase in superoxide dismutase (83.31 ± 6.80 to 95.00 ± 3.60 U mg⁻¹ protein) and catalase (74.31 ± 7.02 to 82.09 ± 1.00 µmol H₂O₂ min⁻¹ mg⁻¹ protein) activities. In addition, mixed-function oxidases (61.17 ± 11.37 to 73.52 ± 6.42 nmol cyt c min⁻¹ mg⁻¹ protein), α- and β-esterase (38.41 ± 4.04 to 61.31 ± 9.29 µmol min⁻¹ mg⁻¹ protein) levels increased. Conversely, glutathione S-transferase (GST) (11.01 ± 2.00 to 9.67 ± 3.05 µmol min⁻¹ mg⁻¹ protein) and acetylcholinesterase (AChE) (14.33 ± 3.78 to 17.00 ± 1.00 μmol min⁻¹ mg⁻¹ protein) were inhibited, corroborated by molecular docking, with germacrene D and δ-cadinene showing binding energies of −7.9 and −7.9 kcal/mol, 1.63 and 1.94 Ki for AChE, while for GST were −6.4 and 6.6 kcal/mol, and 20.5 and 15.50 Ki, respectively. These results demonstrate that the essential oil from P. humillimum is a promising multi-target alternative for the control of the investigated vectors. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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20 pages, 1352 KB

Open AccessArticle

Low-Thujone A. absinthium L. (Wormwood) Essential Oils and Extracts with Potential Antioxidative/Prooxidant Activity

by Asta Judžentienė and Jurga Būdienė

Molecules 2026, 31(10), 1551; https://doi.org/10.3390/molecules31101551 - 7 May 2026

Viewed by 563

Abstract

Nowadays, the global demand for medicinal plants, including A. absinthium L. (wormwood), has increased considerably, leading to significant pressure on their wild populations and the biodiversity of ecosystems. Consequently, the rates of exploitation may exceed those of natural regeneration. This destructive process can be reduced by cultivating plants with the desired secondary metabolites by transferring them from their natural habitats. The present study investigates phytochemistry and the potential antioxidative/prooxidant activity of low-thujone A. absinthium plants. The chemical composition of wormwood extracts and essential oils (EOs) was determined by HPLC/DAD/TOF and GC/MS techniques, respectively. Trans-Sabinyl acetate (59.6 ± 10.1%) predominated in the wormwood EOs, while the content of toxic trans-thujone was negligible (1.2 ± 0.5%). Eighteen acids, such as fumaric, ascorbic, succinic, quinic, malic, gallic, benzoic, (neo/iso)chlorogenic, (di)ferulic, caffeic, etc., were found in 50% methanolic wormwood extracts. Additionally, (epi)catechin, astragalin, diosmetin, piceatannol-3’-O-glucoside, quercetin-3-O-glucoside, quercetin-3-O-rhamnoside-7-O-glucoside, hesperidin, apigenin-7-O-glucoside, baicalin, 5,7,3′-trihydroxy-3,6,4′,5′-tetramethoxyflavone and rutin were tentatively identified in the extracts. Total phenolic content was found 412.82 ± 11.10 mg/L (of gallic acid equivalent) in A. absinthium methanolic extracts. Using conventional spectroscopic methods, the antioxidant activity (DPPH radicals scavenging) was determined to be 0.83 ± 0.06 mmol/L (TROLOX equivalent) in the wormwood essential oil. ABTS^●+ and DPPH^● scavenging activity means, 3.485 ± 0.07 (TROLOX, mmol/L) and 6.48 ± 0.25 (TROLOX, mmol/L) were revealed for A. absinthium methanolic extracts. Less commonly used methods, electrochemical tests showed the presence of oxidizable compounds with characteristic E_pa values of 0.38 and 0.61 V. Moreover, hydrogen peroxide scavenging tests were performed. The largest quantity of peroxide (31.86 ± 0.1 μmol/L) was formed in the wormwood boiling infusions (at pH = 7.2). As the presence of toxic and neurotoxic thujone isomers is undesirable, therefore, the search for low- or thujone-free plants from natural populations that exhibit biological activity (i.e., antioxidant/prooxidant) is of great importance. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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13 pages, 1351 KB

Open AccessArticle

Chemical Composition of Eriodictyon californicum (California Yerba Santa) Cultivated in Ontario, Oregon, USA

by Clinton C. Shock, Ambika Poudel, Prabodh Satyal, Jianping Zhao, Joseph Lee, Mei Wang and William N. Setzer

Molecules 2026, 31(8), 1356; https://doi.org/10.3390/molecules31081356 - 21 Apr 2026

Viewed by 515

Abstract

Leaves from California yerba santa (Eriodictyon californicum) have been used historically by indigenous peoples for medicinal purposes. Recent research has ascribed potential pharmaceutical effects to leaf polyphenols, without a consideration of other constituents. Based on prior analyses of polyphenols in leaves sampled in nature, five accessions known to be rich in sterubin and five accessions known to be rich in eriolic acid C were grown from seeds in Ontario, Oregon, and samples of their leaves were harvested and evaluated for their essential oil and polyphenol contents. The major essential oil components in E. californicum were 1,8-cineole (0.6–35.5%), (Z)-β-ocimene (6.8–15.7%), terpinen-4-ol (8.3–16.1%), α-pinene (2.6–13.6%), β-phellandrene (1.9–11.7%), γ-terpinene (4.6–7.9%), ethyl (E)-cinnamate (0.2–8.9%), α-terpineol (1.5–5.2%), p-cymene (2.0–5.3%), and β-pinene (0.6–6.8%). Fifteen polyphenols with a prominence of eriolic acid C, rosmarinic acid, sterubin, homoeriodictyol, 6-methoxynaringenin, hesperetin, and eriodictyol were identified. Essential oils may contribute to the medicinal properties of the leaves of California yerba santa. Results from the ten samples were evaluated for both polyphenols and essential oils; the variations in several essential oils may be correlated to variations in some of the polyphenols. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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19 pages, 3797 KB

Open AccessArticle

Antileishmanial Activity of Schinus terebinthifolia Essential Oil: Chemistry, In Vitro and Mechanistic Studies

by Lianet Monzote, Lillyam Betancourt, Ramón Scull, Prabodh Satyal, Lizette Gil, Lars Gille and William N. Setzer

Molecules 2026, 31(7), 1125; https://doi.org/10.3390/molecules31071125 - 29 Mar 2026

Viewed by 648

Abstract

Leishmaniasis is caused by parasitic protozoans of the Leishmania genus and has been classified as a Neglected Tropical Disease. Control of this parasite relies mainly on chemotherapy; however, conventional available drugs are unsatisfactory. Phytomedicine, particularly essential oils, is a promising alternative. In this study, the chemical composition and antileishmanial properties of essential oil from leaves of Schinus terebinthifolia Raddi (EO-St) were determined. Chemical components were identified by GC-MS. Antileishmanial activity on promastigotes of L. amazonensis was assayed, followed by the evaluation of the essential oil’s effects on the mitochondrial membrane potential and redox state of the parasite. Finally, the activity was confirmed on intracellular amastigotes and compared with cytotoxicity on peritoneal macrophages from BALB/c mice. In the essential oil, 78 compounds were identified. The major component was δ-3-carene with 14.8%. The IC₅₀ values of 18.2 ± 1.4 µg/mL and 15.0 ± 1.6 µg/mL against promastigote and amastigote forms, respectively, were obtained. The cytotoxicity for the host cells was approximately four-fold higher than those for the parasite. The essential oil was able to cause a disruption in the mitochondrial membrane potential. The quantified redox parameters showed statistical differences (p < 0.05) between EO-St-treated cultures and control groups (untreated and treated with DMSO). In summary, EO-St was active in vitro against both forms of L. amazonensis, possible mediated by mitochondrial dysfunction and redox imbalance. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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28 pages, 843 KB

Open AccessArticle

In Vitro Evaluation of the Bioactive Potential of Commercial Pepper Essential Oils

by Florinda Fratianni, Giuseppe Amato, Francesca Coppola, Maria Neve Ombra, Antonio d’Acierno, Laura De Martino, Vincenzo De Feo and Filomena Nazzaro

Molecules 2026, 31(5), 832; https://doi.org/10.3390/molecules31050832 - 2 Mar 2026

Viewed by 615

Abstract

This study analyzed five essential oils derived from plants that, despite sharing the common “pepper”, belong to distinct genera and botanical families, which are increasingly recognized for their multifunctional bioactivities, including antioxidant, neuroprotective, and antimicrobial properties. In particular, five commercially available essential oils obtained from Pimenta dioica, Piper nigrum, Schinus molle, Schinus terebinthifolia, and Zanthoxylum armatum were chemically characterized and systematically evaluated for their biological potential. Gas chromatography–mass spectrometry analysis revealed distinct phytochemical profiles dominated by phenylpropanoids, monoterpenes, or oxygenated monoterpenes, which were further discriminated by multivariate statistical analysis. The essential oils were assessed in vitro for antioxidant capacity (DPPH and TEAC assays), anti-arthritic activity (protein denaturation inhibition), neuroprotective effects (acetylcholinesterase, butyrylcholinesterase, and tyrosinase inhibition), and antibiofilm activity against clinically relevant Gram-positive and Gram-negative bacteria. All oils exhibited measurable antioxidant and enzyme inhibitory activities, with P. dioica and P. nigrum showing the most balanced redox and neuroprotective profiles. Significant antibiofilm effects were observed during biofilm formation, while mature biofilms displayed strain- and oil-dependent susceptibility, highlighting differences between biomass reduction and metabolic inhibition. Overall, the results demonstrate that pepper-derived essential oils possess complementary and multi-target bioactivities strongly linked to their chemical composition, supporting their potential application as natural agents in food, pharmaceutical, and biomedical fields. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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16 pages, 1349 KB

Open AccessArticle

Chemical and Enantioselective Analysis of the Leaf Essential Oil from Varronia crenata Ruiz & Pav. Growing in Ecuador

by Karem Cazares, Yessenia E. Maldonado, Nixon Cumbicus, Gianluca Gilardoni and Omar Malagón

Molecules 2026, 31(3), 532; https://doi.org/10.3390/molecules31030532 - 3 Feb 2026

Viewed by 670

Abstract

Essential oils from species of the genus Varronia (Boraginaceae) are recognized for their chemical diversity and biological potential; however, phytochemical information on Varronia crenata Ruiz & Pav. remains scarce, despite its wide distribution in the Andean region. The aim of this study was to provide the first chemical and enantioselective characterization of the essential oil obtained from the leaves of V. crenata growing in Ecuador. Qualitative and quantitative analyses were carried out by GC–MS and GC–FID, respectively, using two columns with stationary phases of contrasting polarity. Compounds were identified by matching linear retention indices and mass spectra to literature references and quantified by external calibration using relative response factors (RRFs) calculated for each compound based on its combustion enthalpy. The most abundant constituents (≥3.0% on average between the two columns) of the essential oil of V. crenata, both in the nonpolar and polar stationary phases, were germacrene D (18.4%), (E)-β-caryophyllene (13.3%), α-copaene (10.4%), tricyclene (9.3%), δ-cadinene (8.9%), and α-pinene (8.3%). The volatile fraction was dominated by sesquiterpenes (60.2%) and monoterpenes (22.1%), while other chemical families were present in minor proportions. The enantioselective analysis was performed on two different columns, coated with stationary phases based on β-cyclodextrins: 2,3-diacetyl-6-tert-butyl-dimethylsilyl-β-cyclodextrin and 2,3-diethyl-6-tert-butyl-dimethylsilyl-β-cyclodextrin. Nine chiral compounds were analyzed; among them, (1R,5R)-(+)-α-pinene, (1R,5R)-(+)-sabinene, and (S)-(+)-β-phellandrene were detected as enantiomerically pure, while the other metabolites presented scalemic mixtures. Overall, the high content of bioactive sesquiterpenes and the observed stereochemical complexity highlight the potential pharmaceutical and agricultural relevance of V. crenata essential oil, while also providing novel chemotaxonomic information for the genus. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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18 pages, 1034 KB

Open AccessArticle

Chemical Composition, Antimicrobial, Antioxidant, and Anticancer Activities of Jacquemontia pentantha Essential Oils

by Noorah A. Alkubaisi, Mashail Fahad Alsayed, Hissah Abdulrahman Alodaini, Fuad Alanazi, Abdulhadi M. Abdulwahed and Ibrahim M. Aziz

Molecules 2026, 31(2), 296; https://doi.org/10.3390/molecules31020296 - 14 Jan 2026

Viewed by 862

Abstract

Jacquemontia pentantha (Jacq.) G. Don. (Convolvulaceae): This is a plant with rich ethnobotanical uses, but its essential oil (EO) composition and overall biological properties remain largely uninvestigated. In this research, the J. pentantha EO (JPEO) is characterized in a thorough manner, with an evaluation of its in vitro antioxidant, antimicrobial, and cytotoxic properties, aiming to provide scientific support for ethnobotanical uses, as well as the definition of new potentialities. The EOs were isolated from the aerial part of the plant via hydrodistillation, and a qualitative analysis of the components was carried out via GC–MS. The biological properties were investigated by means of standard in vitro assays: namely, DPPH and ABTS for the measurement of antioxidant activity, the disk diffusion technique, and the microbroth dilution assay for the evaluation of antimicrobial activity against six bacterial species, as well as for the assessment of the activity against five species of Candida fungi, whereas the cytotoxic activity against MCF-7 and HepG2 cells was assessed using the MTT assay. Preliminary characterization of the EOs via GC/MS revealed a particular “chemical profile” with a high concentration of himachalene-type sesquiterpenes, namely, β-himachalene (6.47%) and (+)-α-himachalene (6.46%), together with phenolic monoterpenoids. The EOs showed significant antioxidant activity (IC₅₀ = 172.41 and 378.94 µg/mL, respectively), high phenolic content (97.34 mg GAE/g), and significant antibacterial activity (MIC = 4.68 µg/mL), especially against Pseudomonas aeruginosa, as well as against Candida albicans (MFC = 3.90 µg/mL), together with dose-dependent cytotoxic effects on the two cell lines, with IC₅₀ = 161.62 and 151.87 µg/mL, respectively. This research indicates that the EO of this plant is a potential source of a certain “chemical profile” with noteworthy antibacterial and cytotoxic properties, thus providing scientific support for its ethnobotanical use and highlighting its particular potential for developing pharmaceutical agents against infections and cancer. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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38 pages, 2564 KB

Open AccessArticle

Characterization of Essential Oils and Ethanolic Extracts from Nine Pepper Species: Antioxidant and Antimicrobial Activity and Spectroscopic Analysis

by Aleksandra Sander, Maja Bival Štefan, Tea Sander, Dajana Kučić Grgić, Jelena Parlov Vuković, Iva Blažević and Jasna Jablan

Molecules 2025, 30(20), 4140; https://doi.org/10.3390/molecules30204140 - 20 Oct 2025

Cited by 3 | Viewed by 2454

Abstract

This study examined the characteristics of essential oils and ethanolic extracts from nine pepper species’ fruits to determine their chemical compositions and assess their biological activity. Ethanolic extracts and essential oils were analyzed using HPLC, GC-MS, FTIR, and ¹H NMR spectroscopy. The total phenolic content, total flavonoid content, antioxidant activity (DPPH assay), and antibacterial efficacy against five bacterial strains were assessed. Additionally, multielement analysis was performed using the TXRF method. The results demonstrated that the yields and chemical compositions differed markedly according to the pepper origin and extraction method. Ethanolic extracts consistently demonstrated greater total phenolic content and total flavonoid content and enhanced antioxidant and antibacterial properties relative to their respective essential oils. The increased bioactivity is due to the presence of non-volatile, polar compounds, which are not effectively transferred via hydrodistillation. Piperine was solely detected in extracts from black, green, white, Bengali, and Voatsiperifery peppers. This study emphasizes the necessity of optimizing extraction techniques to enhance the bioactivity of pepper extracts, highlighting their potential as sources of natural antioxidants and antibacterial agents. Full article

(This article belongs to the Special Issue Chemical Composition and Biological Activity of Essential Oils and Other Extracts: From Extraction to Application, Second Edition)

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