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Chemical Composition and Bioactivities of Essential Oils, 3rd 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: 10 April 2026 | Viewed by 4968

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Dr. Manuela Labbozzetta

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Department of Biological, Chemical and Pharmaceutical Science and Technology (STEBICEF), University of Palermo, Palermo, Italy
Interests: pharmacology; chemotherapy; multidrug resistance; natural products; pharmacognosy and phytotherapy
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Dear Colleagues,

The discovery of natural, plant-based products is rightly recognized as a milestone in the history of health care, and their introduction into the market in combination with synthetic medicines has resolved many health concerns. As a result, the extraction of plant secondary metabolites such as essential oils (EOs) through steam or hydro-distillation processes has seen significant progress over the years. EOs are a complex mixture of various chemical compounds primarily characterized by their volatility, aroma, and low molecular weight. Their diverse biological properties of arise from the differences in their chemical constitution and structure. EOs play important roles in defense against external agents and participate in signal transduction pathways. Their biological properties are widely documented by a large body of research, demonstrating their antitumor, antibioceptive, antiviral, antiphlogistic, and antimicrobial activity in vitro. Furthermore, essential oils contain several chemical classes of compounds whose heterogeneity of active moieties can help prevent the development of drug resistance. Therefore, due to their low toxicity, pharmacokinetics, and multitarget action, EOs represent important alternatives to synthetic chemicals as promising drugs for therapeutic use.

The purpose of the third edition of this Special Issue, entitled "Chemical composition and bioactivity of essential oils", is to continue to provide updates on the phytochemical composition of plant extracts and to analyze the bioactivity of essential oils or their components in different models, in vitro and/or in vivo, also taking into account the possibility of using new site-specific EO delivery strategies.

Major topics of interest include, but are not limited to, the following:

The extraction, isolation and characterization of bioactive compounds from plant extracts;

Evaluations of the antioxidant, antitumor, and antimicrobial activity of essential oils or their constituents;

Evaluations of the activity of essential oils in multidrug resistance models;

Evaluations of the benefits of using emerging technologies for the efficient delivery of EOs into target cells and in combination with conventional chemotherapy drugs.

Dr. Manuela Labbozzetta
Guest Editor

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Keywords

bioactive natural compounds
essential oils
chemical characterization
the essential oil mechanism of action
biological activities in vitro and in vivo
antitumor
antimicrobials
antioxidant
EO delivery strategies

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Chemical Composition and Bioactivities of Essential Oils, 2nd Edition in Molecules (12 articles)

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Research

36 pages, 3526 KB

Open AccessArticle

In Vitro and In Silico Pharmacological Study of Three Combined Lamiaceae Essential Oils: Cytotoxicity and Antiviral Potential

by Aicha Khemili, Djamel Bensizerara, Haroun Chenchouni, Tomasz Gębarowski, Barbara Bażanów, Taha Menasria, Anna Tomańska, Aleksandra Chwirot and Antoni Szumny

Molecules 2025, 30(21), 4182; https://doi.org/10.3390/molecules30214182 (registering DOI) - 25 Oct 2025

Abstract

This study investigated the in vitro and in silico anticancer and antiviral potential of three Lamiaceae essential oils (EOs), Rosmarinus officinalis (REO), Salvia officinalis (SEO), and Mentha × piperita (MEO). The essays included both Eos tested individually and in combination. Cytotoxicity was assessed in normal dermal fibroblast (NHDF), breast (MCF7), lung (A549), and colorectal (LoVo) cell lines. Antiviral activity was evaluated against herpes simplex virus type 1 (HSV-1) and adenovirus type-5 (AdV-5). Major identified compounds were subjected to in silico analysis against selected cancer- and virus-related protein targets. None of the EOs or their combinations showed cytotoxicity toward NHDF cells. REO exhibited significant anticancer activity against MCF7 and A549 cells, while SEO displayed the greatest antiproliferative effect on MCF7 cells. MEO showed moderate activity against MCF7 cells and weak activity against A549 cells. All EOs and combinations showed limited efficacy against LoVo cells. Combined EOs were more effective against A549 cells, showing synergism for REO combinations, whereas lower activity was noted against MCF7 cells, where the MEO + SEO combination exhibited an antagonistic effect. All EOs and their combinations effectively reduced HSV-1 and AdV-5 titers. In silico results confirmed the binding affinities between the major EO compounds and selected protein targets, supporting their potential as complementary therapeutic agents. Full article

(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)

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21 pages, 1649 KB

Open AccessArticle

GC/MS Analysis, Cytotoxicity, and Antimicrobial Properties of Six Moroccan Essential Oils Traditionally Used for COVID-19 Prevention

by Houda Zaher, José Francisco Quílez del Moral, Sanae Lemrabet, Azucena González-Coloma and Bouchaib Bencharki

Molecules 2025, 30(21), 4179; https://doi.org/10.3390/molecules30214179 (registering DOI) - 25 Oct 2025

Abstract

The COVID-19 pandemic has reignited interest in traditional medicinal plants as potential therapeutic agents. This study examined the chemical composition, cytotoxicity, and antimicrobial activity of essential oils from six Moroccan medicinal plants, namely, Eucalyptus globulus, Artemisia absinthium, Syzygium aromaticum, Thymus vulgaris, Artemisia alba, and Santolina chamaecyparissus, which are commonly used by the Moroccan population for COVID-19 prevention. The chemical composition of each essential oil was determined using gas chromatography–mass spectrometry (GC–MS) to identify key compounds. Cytotoxicity was evaluated in the Vero E6 cell line, which is frequently used in SARS-CoV-2 research, using the neutral red assay, with oil concentrations ranging from 25 to 100 µg/mL. Antimicrobial activity was tested against standard reference strains, including Escherichia coli (ATCC 25922), Pseudomonas aeruginosa (ATCC 27853), Staphylococcus aureus (ATCC 25923), Candida albicans (ATCC 10231), and Bacillus subtilis (ATCC 6633), using the disc diffusion method. GC–MS analysis revealed significant components such as spathulenol (15%) and caryophyllene oxide (7.67%) in Eucalyptus globulus and eugenol (54.96%) in Syzygium aromaticum. Cytotoxicity assays indicated that higher concentrations of essential oils significantly reduced cell viability, with Thymus vulgaris showing the highest IC₅₀ (8.324 µM) and Artemisia absinthium the lowest (18.49 µM). In terms of antimicrobial activity, Eucalyptus globulus had the strongest effect, with a 20 ± 0.00 mm inhibition zone against Bacillus subtilis, whereas both Syzygium aromaticum and Artemisia herba-alba had a 12.25 ± 0.1 mm inhibition zone against the same strain. These findings suggest that these essential oils have significant therapeutic potential, particularly in combating antimicrobial resistance and exerting cytotoxic effects on viral cell lines. Further research is necessary to explore their mechanisms of action and ensure their safety for therapeutic use. Full article

(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)

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14 pages, 764 KB

Open AccessArticle

Effect of Coridothymus capitatus Essential Oil on Chrysanthemum Aphid Behaviour and Survival: Phytochemical Analysis and Antioxidant Potential

by Paraskevi Yfanti, Andreas Papavlasopoulos, Polyxeni Lazaridou, Dimitra Douma and Marilena E. Lekka

Molecules 2025, 30(16), 3437; https://doi.org/10.3390/molecules30163437 - 20 Aug 2025

Viewed by 950

Abstract

There is a growing interest in using essential oils with phytoprotectant properties instead of synthetic pesticides to mitigate the risks of insect pesticide resistance, environmental harm, and adverse effects on non-target organisms and human health. This study focused on the effects of Coridothymus capitatus essential oil on host selection, settling behaviour, and survival of Macrosiphoniella sanborni in dual-choice and no-choice tests. The essential oil and methanol extract of C. capitatus were analyzed using Gas Chromatography–Mass Spectrometry (GC-MS) and Liquid Chromatography–Mass Spectrometry (LTQ-LC-MS Orbitrap), respectively. The antioxidant activity was also tested through the radical scavenging assay. The settling inhibitory activity in the dual-choice test increased dose-dependently from 60% to 72% for essential oil concentrations of 0.1 to 0.3% (v/v) for up to 120 min exposure, but decreased thereafter. However, under no-choice conditions, the inhibitory effect after 60 min of exposure was inversely proportional to the concentration but became proportional by the end of the experiment (72 h). After 72 h, both assays produced a mortality rate of 15% to 17%. C. capitatus was classified as a Carvacrol chemotype. Fifteen phenolic compounds were identified in the MeOH extract, and both the extract and essential oil exhibited substantial antioxidant activity. In conclusion, our findings indicate that C. capitatus essential oil affects the behaviour and survival of M. sanborni. Full article

(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)

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19 pages, 1578 KB

Open AccessArticle

Evaluation of Chemical Composition, Acaricidal, and Repellent Activities of Artemisia vulgaris L. (Asteraceae) Essential Oil Against Gall Mite Aceria pongamiae Keifer (Acarina: Eriophyidae)

by Maneesha Kunnathattil, Naduvilthara U. Visakh, Berin Pathrose, Thejass Punathil, Archana Elamkulam Ravindran, Arunaksharan Narayanankutty and Sangeetha G. Kaimal

Molecules 2025, 30(16), 3326; https://doi.org/10.3390/molecules30163326 - 8 Aug 2025

Viewed by 730

Abstract

The increasing environmental and health concerns about synthetic pesticides have compelled researchers to investigate more sustainable, plant-based substitutes for pest management. Due to their unique modes of action and biodegradability, essential oils (EOs) represent effective bio-pesticides. This study examines the biological activities of Artemisia vulgaris (Asteraceae) EO (AVEO) against Aceria pongamiae Keifer (Eriophyidae), a destructive gall mite on Pongamia pinnata (Fabaceae), using fumigation, contact toxicity, and repellency assays for the first time. AVEO was isolated through hydro-distillation, yielding 0.86 ± 0.14% v/w and analyzed by GC-MS/MS, with camphor (28.94%), 4-tert-butylaniline (19.79%), α-pinene (6.61%), eucalyptol (6.39%), fenchol (6.03%), and camphene (5.43%) identified as major constituents. The bioassay of fumigation (0.25–1 µL/mL air) showed LC₅₀ values decreased significantly from 1.29 (24 h) to 0.43 µL/mL air (72 h), while LC₅₀ values of contact toxicity bioassay (2.50–10 µL/mL) declined from 37.37 to 4.56 µL/mL over the same period. Repellency reached 86.11% (Class V) at 0.1 µL/mL (72 h), indicating intense concentration and time-dependent efficacy. These results indicate AVEO’s potential as a green acaricide, highlighting potent fumigant, contact, and repellent activities against A. pongamiae, positioning it as an eco-friendly alternative to synthetic acaricides for sustainable pest control practices with reduced environmental degradation. Full article

(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)

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14 pages, 1214 KB

Open AccessArticle

Larvicidal Activity of Essential Oil, Hydrolate, and Aqueous Extract from Leaves of Myrciaria floribunda Against Aedes Aegypti

by Eduarda Florencio Santos, Wevertton Marllon Anselmo, Eurico Eduardo Pinto de Lemos, Júlio César Ribeiro de Oliveira Farias de Aguiar, Ana Carla da Silva, Fábio Henrique Galdino dos Santos, Camila Caroline Lopes Arruda, João Vitor Castro Aguiar, José Jorge Almeida de Andrade, Suyana Karolyne Lino da Rocha, Liderlânio de Almeida Araújo, Paulo Gomes Pereira Júnior, Caroline Francisca de Oliveira Albuquerque, Edymilaís da Silva Sousa, Gerlan Lino dos Santos, Tamires Zuleide da Conceição, Leonardo Arcanjo de Andrade, Luiz Alberto Lira Soares, Magda Rhayanny Assunção Ferreira and Daniela Maria do Amaral Ferraz Navarro

Molecules 2025, 30(15), 3116; https://doi.org/10.3390/molecules30153116 - 25 Jul 2025

Viewed by 1020

Abstract

The mosquito Aedes aegypti is the vector responsible for the transmission of important arboviruses such as dengue fever, Chikungunya, Zika virus, and yellow fever. These diseases affect millions of people and exert impacts on healthcare systems throughout the world. Given the increasing resistance to synthetic insecticides, essential oils from plants constitute an ecologically viable alternative for the control of this vector. The aim of the present study was to investigate the larvicidal activity of the essential oil (EO), aqueous extract, rutin, and hydrolate from the leaves of Myrciaria floribunda against Aedes aegypti larvae in the initial L4 stage. The yield of EO was 0.47%. Thirty-seven chemical constituents were identified and quantified using chromatographic methods. The major constituents were (E)-caryophyllene (27.35%), 1,8-cineole (11.25%), β-selinene (4.92%), and α-muurolene (4.92%). In the larvicidal tests, the lethal concentration (LC₅₀) was 201.73 ppm for the essential oil, 15.85% for the aqueous extract, and 22.46 ppm for rutin. The hydrolate had no larvicidal activity. The compounds that exhibited larvicidal activity against Aedes aegypti constitute a promising option for the development of natural formulations to diminish the propagation of this vector. Full article

(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)

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17 pages, 738 KB

Open AccessArticle

Chemical Composition, Enantiomeric Distribution and Antimicrobial, Antioxidant and Antienzymatic Activities of Essential Oil from Leaves of Citrus x limonia

by Eduardo Valarezo, Laura Toledo-Ruiz, Wolter Coque-Saetama, Alfredo Caraguay-Martínez, Ximena Jaramillo-Fierro, Nixon Cumbicus and Miguel Angel Meneses

Molecules 2025, 30(4), 937; https://doi.org/10.3390/molecules30040937 - 18 Feb 2025

Cited by 1 | Viewed by 1556

Abstract

Citrus x limonia is an aromatic species belonging to the Rutaceae family. In the present study, the chemical composition, enantiomeric distribution, and biological activity of the essential oil isolated from leaves of Citrus x limonia were determined. The essential oil was extracted through hydrodistillation. The chemical composition of the essential oil was determined by gas chromatography (GC) coupled to a flame ionization detector (GC-FID), and a mass spectrometer detector (GC-MS) using a nonpolar column. The enantiomeric distribution was performed using two enantioselective chromatographic columns. Antimicrobial activity was determined using the broth microdilution method. The antimicrobial activity was tested against eight bacteria and two fungi. The antioxidant activity was determined through ABTS and DPPH methods. The spectrophotometric method was used to determine anticholinesterase activity. In the essential oil, forty-three compounds were identified. These compounds represent 99.13% of the total composition. Monoterpene hydrocarbons were the most representative group in number of compounds (fourteen) and in terms of relative abundance (65.67%). The main constituent is found to be limonene (25.37 ± 0.80%), β-pinene (23.29 ± 0.15%) and sabinene (8.35 ± 0.10%). Six pairs of enantiomers were identified in the essential oil from fruits of Citrus x limonia. The essential oil showed moderate antibacterial activity against Gram-positive cocci Enterococcus faecalis, and Gram-positive bacillus Lysteria monocytogenes with a MIC of 1000 μg/mL. The oil exhibited strong antifungal activity against fungi Aspergillus niger, and yeasts Candida albicans with a MIC of 250 and 500 μg/mL, respectively. The antioxidant activity of essential oil was weak in ABTS method with a SC₅₀ of 9.12 mg/mL. Additionally, the essential oil presented moderate anticholinesterase activity with an IC₅₀ of 71.02 ± 1.02 µg/mL. Full article

(This article belongs to the Special Issue Chemical Composition and Bioactivities of Essential Oils, 3rd Edition)

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