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The essential oils (EOs) of Guatteria schomburgkiana (Gsch) and Xylopia frutescens (Xfru) (Annonaceae) were obtained by hydrodistillation, and their chemical composition was evaluated by gas chromatography-mass spectrometry (GC/MS). Herbicide activity was measured by analyzing the seed germination percentage and root and hypocotyl elongation of two invasive species: Mimosa pudica and Senna obtusifolia . The highest yield was obtained for the EO of Xfru (1.06%). The chemical composition of Gsch was characterized by the presence of the oxygenated sesquiterpenes spathulenol (22.40%) and caryophyllene oxide (14.70%). Regarding the EO of Xfru, the hydrocarbon monoterpenes α-pinene (35.73%) and β-pinene (18.90%) were the components identified with the highest concentrations. The germination of seeds of S . obtusifolia (13.33 ± 5.77%) showed higher resistance than that of seeds of M . pudica (86.67 ± 5.77%). S. obtusifolia was also more sensitive to the EO of Xfru in terms of radicle (55.22 ± 2.72%) and hypocotyl (71.12 ± 3.80%) elongation, while M . pudica showed greater sensitivity to the EO of Gsch. To screen the herbicidal activity, the molecular docking study of the major and potent compounds was performed against 4-hydroxyphenylpyruvate dioxygenase (HPPD) protein. Results showed good binding affinities and attributed the strongest inhibitory activity to δ-cadinene for the target protein. This work contributes to the study of the herbicidal properties of the EOs of species of Annonaceae from the Amazon region.

The Myrtaceae family is one of the most representative in the Amazon. Several species have high added-value pharmacological potential. In order to contribute to the knowledge of the aromatic profile of Myrtaceae species from the Amazon, the present study presents the first report on the productivity, chemical composition, and antioxidant profile of the essential oil (EO) of Myrcia paivae. Dry leaves of the species were submitted to hydrodistillation to obtain their EO. The EO performance was calculated on a moisture-free basis and the analysis of the chemical profile was carried out by GC/MS. The determination of the antioxidant capacity was assessed by means of the antioxidant capacity equivalent to the inhibition Trolox of the ABTS•+ and DPPH• radicals. The results indicate that EO performance was equivalent to 1.69%. As for the chemical composition, hydrocarbon monoterpenes were predominant in the sample (>77%); terpinolene (14.70%), α-phellandrene (14.69%), γ-terpinene (9.64%), sylvestrene (7.62%), α-thujene (6.46%), and α-pinene (6.39%) were the constituents with higher content. Regarding the antioxidant capacity, the results show that the EO presented good results in the inhibition of ABTS•+ (0.886 ± 0.226 mM L−1) and DPPH• (2.90 ± 0.083 mM L−1), which can be attributed to the high monoterpene content in the sample.

Repellents are compounds that prevent direct contact between the hosts and the arthropods that are vectors of diseases. Several studies have described the repellent activities of natural compounds obtained from essential oils. In addition, these chemical constituents have been pointed out as alternatives to conventional synthetic repellents due to their interesting residual protection and low toxicity to the environment. However, these compounds have been reported with short shelf life, in part, due to their volatile nature. Nanoencapsulation provides protection, stability, conservation, and controlled release for several compounds. Here, we review the most commonly used polymeric/lipid nanosystems applied in the encapsulation of small organic molecules obtained from essential oils that possess repellent activity, and we also explore the theoretical aspects related to the intermolecular interactions, thermal stability, and controlled release of the nanoencapsulated bioactive compounds.

Convolvulaceae Juss. is a family of vines and shrubs composed of species of ecological and economic importance. Ipomoea asarifolia (Desr.) Roem. & Schult. and I. setifera Poir. are ruderal and evergreen weeds that invade pastures and cause intoxication in cattle during the dry season. In the present study, the essential oils (EOs) of the leaves from I. setifera (dry season) and I. asarifolia (dry and wet seasons) were obtained by steam distillation for 3h. The chemical composition of the EOs was determined using gas chromatography coupled to gas spectrometry (CG/MS) and gas chromatography with flame ionization detector (CG-FID). To correlate the toxicity of the major chemical constituents of I. setifera and I. asarifolia EOs, we predicted the inhibition activity against the cytochrome P450 (CYP450) and P-glycoprotein 1 (P-gp) using a machine learning-based (ML-based) algorithm. In silico analyses were also applied to evaluate the pharmacokinetics properties related to the penetration in the blood-brain barrier (BBB) and gastrointestinal absorption. The chemical composition of the EO of I. setifera was characterized by high levels of (E)-caryophyllene (36.7%) and β-elemene (20.49%). The I. asarifolia EO showed a phytol derivative as the main chemical constituent in the dry season (35.49%), and its content was reduced in the sample collected during the wet season (10.67%). The constituent (E)-caryophyllene was also present in the leaves of I. asarifolia, but at lower levels (15.93-19.93%) when compared to the EOs of I. setifera. Our computational analyses indicated that the constituents caryophyllene oxide, cedroxyde, pentadecanal, and phytol can be related to the toxicity of these weeds. This is the first study to report the chemical composition of I. asarifolia and I. setifera EOs and correlate their molecular mechanism of toxicity using in silico approaches., (Copyright © 2021 Elsevier Ltd. All rights reserved.)

The essential oils of the fresh and dry flowers, leaves, branches, and roots of Lippia thymoides were obtained by hydrodistillation and analyzed using gas chromatography (GC) and GC-mass spectrometry (MS). The acetylcholinesterase inhibitory activity of the essential oil of fresh leaves was investigated on silica gel plates. The interactions of the key compounds with acetylcholinesterase were simulated by molecular docking and molecular dynamics studies. In total, 75 compounds were identified, and oxygenated monoterpenes were the dominant components of all the plant parts, ranging from 19.48% to 84.99%. In the roots, the main compounds were saturated and unsaturated fatty acids, having contents varying from 39.5% to 32.17%, respectively. In the evaluation of the anticholinesterase activity, the essential oils (detection limit (DL) = 0.1 ng/spot) were found to be about ten times less active than that of physostigmine (DL = 0.01ng/spot), whereas thymol and thymol acetate presented DL values each of 0.01 ng/spot, equivalent to that of the positive control. Based on the docking and molecular dynamics studies, thymol and thymol acetate interact with the catalytic residues Ser203 and His447 of the active site of acetylcholinesterase. The binding free energies (ΔGbind) for these ligands were -18.49 and -26.88 kcal/mol, demonstrating that the ligands are able to interact with the protein and inhibit their catalytic activity., Competing Interests: The authors have declared that no competing interests exist.