The increasing demand for sustainable pest management has positioned essential oils (EOs) as viable bio-based alternatives to synthetic pesticides. This study investigates the insecticidal potential of Haplopappus foliosus EO, a Chilean endemic medicinal plant, against Drosophila melanogaster as a key toxicological model for fruit fly control. Chemical characterization identified 56 compounds, with 4-terpineol (27.27%) and α-bisabolol (10.40%) as the primary constituents, marking the first report of α-bisabolol in this species. To enhance bioavailability and overcome EO volatility, a nanoemulsion was developed, achieving an exceptionally small and stable particle size of 2.10 nm that remained consistent for over 90 days. Nanoencapsulation significantly optimized the EO’s efficacy, reducing the median lethal concentration (LC₅₀) from 120.26 µg/mL to a potent 54.57 µg/mL. While in vitro assays showed the free oil as a more potent acetylcholinesterase (AChE) inhibitor, molecular docking confirmed the high affinity of 4-terpineol and α-bisabolol for the enzyme’s active site, elucidating the neurotoxic mechanism at a molecular level. In silico analysis predicted a favorable human safety profile within GHS classes 4 and 5. Overall, this stable nanoformulation represents a sustainable biotechnological strategy for agricultural pest management, leveraging the synergistic effects and enhanced delivery of natural products.

Gray mold (Botrytis cinerea) and brown rot (Monilinia fructicola) are devastating diseases in stone fruit production. In this work, a series of 3-acyl-6-bromoindoles, including six new compounds, were synthesized via green and efficient microwave-assisted methodology to evaluate their antifungal potential. Bioassays revealed a remarkable duality in the compounds’ mechanism of action. The starting material, 6-bromoindole (I), proved to be a highly potent inhibitor of mycelial growth, with a remarkable EC₅₀ of 11.62 µg/mL against B. cinerea and 18.84 µg/mL against M. fructicola, surpassing BC-1000^® and Captan^® and comparable to Mystic^®. Conversely, compound I was ineffective at inhibiting conidial germination. In stark contrast, the simple acetylated derivative 3-acetyl-6-bromoindole (II) emerged as a formidable inhibitor of spore germination, achieving 100% inhibition for B. cinerea and 96% for M. fructicola, outperforming several controls. This suggests that, while compound I is effective against established infections, compound II acts as a powerful preventative agent against initial spore-based propagation. The antifungal activity of the compounds directly correlates with their ability to bind to the enzymes SDH and MfCat2, the latter being the main mechanism of action. These findings highlight the potential of developing specialized fungicides from the 6-bromoindole scaffold, targeting different stages of fungal development.

Postharvest fungal rot causes significant economic losses in the agroindustry. Current control methods involving the use of synthetic fungicides are becoming increasingly ineffective and pose environmental risks. This necessitates exploring sustainable alternatives, such as essential oils derived from medicinal plants, to achieve safer and effective disease control. This research examined the chemical composition and efficacy of essential oils from Aloysia citriodora, Aloysia polystachya and their compounds against the postharvest rot fungi Monilinia fructicola, Monilinia laxa, and Botrytis cinerea. The main compounds of essential oils were analyzed by GC/MS and revealed differences in their composition. A. citriodora is characterized by the presence of spathulenol and caryophyllene oxide. In contrast, A. polystachya is characterized by the predominance of carvone. The results show that the essential oil of A. citriodora and the compound farnesol are able to inhibit the three pathogens. Notably, against M. fructicola, the EC₅₀ values were 61.89 μg/mL and 72.18 μg/mL, respectively. Against B. cinerea, the EC₅₀ values were 85.34 μg/mL and 47.6 μg/mL. Molecular docking also showed that farnesol has affinity for the enzyme succinate dehydrogenase suggesting a possible mechanism of action. This compound and A. citriodora essential oil show potential in the control of phytopathogens.

Phytopathogenic fungi that affect postharvest are a serious problem for agriculture, so this research explores the antifungal potential of three different “rosemary” species growing in Chile through in vitro and in silico assays. The analysis of essential oils (GC/MS) reveals the dominant constituents of Salvia rosmarinus (camphor: 66.96%), Baccharis linearis (lachnophyllum ester: 88.62%) and Fabiana imbricata (an oxygenated sesquiterpene: 43.66%) and shows profiles that differ from chemotypes of the same species from other areas of the world. B. linearis oil was shown to be a versatile antifungal substance, inhibiting Botrytis cinerea and Monilinia fructicola at moderate concentrations; F. imbricata oil stood out as a major inhibitor of mycelial growth of the same isolate of M. fructicola used to test B. linearis oil (EC₅₀ of 15.86 + 0.67 µg/mL) and completely inhibited of its conidial germination. In silico assays confirmed the complexity of interactions of F. imbricata sequiterpenoids with catalytic sites of succinate dehydrogenase and catalase 2, key enzymes in mycelial growth and in maintaining redox homeostasis in the early development of M. fructicola, respectively. The results of this research make F. imbricata a good candidate for the development of a formulation applicable in vivo as an eco-friendly post-harvest antifungal agent.

The control of agricultural insect pests is currently based on synthetic insecticides that raise concerns about health and environmental safety. Given the need for sustainable alternatives, this study investigated the insecticidal potential of Mentha pulegium essential oil and its main components. The oil was obtained by hydrodistillation and characterized by GC-MS. The larvicidal and fumigant toxicity on Drosophila melanogaster was evaluated, in addition to exploring its in vitro and in silico inhibitory effect on the acetylcholinesterase enzyme. Chemical analysis revealed pulegone as the major compound (63.76%), followed by menthone (5.79%). In larvae, pulegone exhibited the highest activity (LC₅₀ = 119.15 µg/mL), showing no significant difference compared to the positive control carvacrol. The essential oil and menthone were significantly less toxic to the larvae. In the fumigant test, the essential oil stood out for its high efficacy, achieving 100% mortality at all concentrations tested. Pulegone led the inhibition of AChE (IC₅₀ = 45.88 µg/mL), supported by molecular docking simulations that showed high affinity and hydrogen bond formation with key residues of the enzyme’s active site. The study validates the use of M. pulegium as a promising natural alternative for the control of dipteran pests.

A series of carveoylphenol derivatives (1–12) was synthesized using a microwave-assisted approach and evaluated through an integrated in vitro and in silico strategy. Cytotoxicity was assessed against PC-3, MCF-7, and HT-29 human cancer lines, using non-tumorigenic CoN CCD841 cells as a reference. Derivatives 1, 2, 5, 6, 7, 8, and 11 exhibited activity (IC₅₀ < 100 µM) against at least one cancer line, with 2 showing the highest potency (IC₅₀ = 23.2 µM). Flow cytometry of compounds 1, 2, and 5 revealed structure-dependent cellular responses, where 2 at 40 µM induced maximum intracellular ROS generation (39.6%), 1 reduced mitochondrial membrane integrity to 42.1% intact cells, and 5 produced peak caspase activation (34.5%). Molecular docking against caspase-3 yielded predicted binding energies for all three molecules, with 5 scoring −6.4 kcal/mol. SwissADME analysis indicated comparable physicochemical profiles, high predicted gastrointestinal absorption, and potential blood–brain barrier permeability for these three derivatives. Overall, carveoylphenols, particularly compound 2, represent promising scaffolds for further structural optimization and mechanistic investigation.