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Croton campinarensis Secco, A. Rosário & PE Berry is an aromatic species recently discovered in the Amazon region. This study first reports the chemical profile, antioxidant capacity, and preliminary toxicity to A. salina Leach of the essential oil (EO) of this species. The phytochemical profile of the essential oil was analyzed by gas chromatography (GC/MS) and (GC-FID). The antioxidant capacity of the EO was measured by its inhibition of ABTS •+ and DPPH • radicals. Molecular modeling was used to evaluate the mode of interaction of the major compounds with acetylcholinesterase (AChE). The results indicate that the EO yield was 0.24%, and germacrene D (26.95%), bicyclogermacrene (17.08%), ( E )-caryophyllene (17.06%), and δ-elemene (7.59%) were the major compounds of the EO sample. The EO showed a TEAC of 0.55 ± 0.04 mM·L -1 for the reduction of the ABTS •+ radical and 1.88 ± 0.08 mM·L -1 for the reduction of the DPPH • radical. Regarding preliminary toxicity, the EO was classified as toxic in the bioassay with A. salina (LC 50 = 20.84 ± 4.84 µg·mL -1 ). Through molecular docking, it was found that the majority of the EO components were able to interact with the binding pocket of AChE, a molecular target related to toxicity evaluated in A. salina models; the main interactions were van der Waals and π-alkyl interactions.

The essential oils (EOs) of Myrciaria floribunda (Mflo) and Myrcia sylvatica (Msyl) (Myrtaceae) were obtained by hydrodistillation. The analysis of volatile constituents was performed by GC/MS. Preliminary toxicity was assessed on Artemia salina Leach. The antioxidant capacity was measured by the ABTS•+ and DPPH• radical inhibitory activities. The results indicate that the Mflo EO had the highest yield (1.02%), and its chemical profile was characterized by high levels of hydrocarbon (65.83%) and oxygenated (25.74%) monoterpenes, especially 1,8-cineole (23.30%), terpinolene (22.23%) and α-phellandrene (22.19%). Regarding the Msyl EO, only hydrocarbon (51.60%) and oxygenated (46.52%) sesquiterpenes were identified in the sample, with (Z)-α-trans-bergamotene (24.57%), α-sinensal (13.44%), and (Z)-α-bisabolene (8.33%) at higher levels. The EO of Mflo exhibited moderate toxicity against A. salina (LC50 = 82.96 ± 5.20 µg.mL−1), while the EO of Msyl was classified as highly toxic (LC50 = 2.74 ± 0.50 µg.mL−1). In addition, relative to Trolox, the EOs of Mflo and Msyl showed significant inhibitory effects (p < 0.0001) against the DPPH• radical. This study contributes to the expansion of chemical and biological knowledge on the EOs of Myrtaceae species from the Amazon region.

A comparative study of volatiles, antioxidant activity, phytotoxic activity, as well as in silico molecular docking and ADMET study, was conducted for essential oils from three Vitex species, viz., V. agnus-castus , V. negundo , and V. trifolia . Essential oils (OEs) extracted by hydrodistillation were subjected to compositional analysis using GC-MS. A total number of 37, 45, and 43 components were identified in V. agnus-castus , V. negundo , and V. trifolia , respectively. The antioxidant activity of EOs, assessed using different radical-scavenging (DPPH, H 2 O 2 and NO), reducing power, and metal chelating assays, were found to be significant as compared with those of the standards. The phytotoxic potential of the EOs was performed in the receptor species Raphanus raphanistrum (wild radish) and the EOs showed different levels of intensity of seed germination inhibition and root and shoot length inhibition. The molecular docking study was conducted to screen the antioxidant and phytotoxic activity of the major and potent compounds against human protein target, peroxiredoxin 5, and 4-hydroxyphenylpyruvate dioxygenase protein (HPPD). Results showed good binding affinities and attributed the strongest inhibitory activity to 13- epi -manoyl oxide for both the target proteins.

The essential oils (EOs) of Duguetia echinophora, D. riparia, Xylopia emarginata and X. frutescens (Annonaceae) were obtained by hydrodistillation and the chemical composition was analyzed by GC-MS. An antioxidant assay using the ABTS and DPPH radicals scavenging method and cytotoxic assays against Artemia salina were also performed. We evaluated the interaction of the major compounds of the most toxic EO (X. emarginata) with the binding pocket of the enzyme Acetylcholinesterase, a molecular target related to toxicity in models of Artemia salina. The chemical composition of the EO of D. echinophora was characterized by β-phellandrene (39.12%), sabinene (17.08%) and terpinolene (11.17%). Spathulenol (22.22%), caryophyllene oxide (12.21%), humulene epoxide II (11.86%) and allo-aromadendrene epoxide (10.20%) were the major constituents of the EO from D. riparia. Spathulenol (5.65%) and caryophyllene oxide (5.63%) were the major compounds of the EO from X. emarginata. The EO of X. frutescens was characterized by α-pinene (20.84%) and byciclogermacrene (7.85%). The results of the radical scavenger DPPH assays ranged from 15.87 to 69.38% and the highest percentage of inhibition was observed for the EO of X. emarginata, while for ABTS radical scavenging, the antioxidant capacity of EOs varied from 14.61 to 63.67%, and the highest percentage of inhibition was observed for the EO of X. frutescens. The EOs obtained from D. echinophora, X. emarginata and X. frutescens showed high toxicity, while the EO of D. riparia was non-toxic. Because the EO of X. emarginata is the most toxic, we evaluated how its major constituents were able to interact with the Acetylcholinesterase enzyme. The docking results show that the compounds are able to bind to the binding pocket through non-covalent interactions with the residues of the binding pocket. The species X. emarginata and X. frutescens are the most promising sources of antioxidant compounds; in addition, the results obtained for preliminary cytotoxicity of the EOs of these species may also indicate a potential biological activity.