Phytochemical Profile and Herbicidal (Phytotoxic), Antioxidants Potential of Essential Oils from Calycolpus goetheanus (Myrtaceae) Specimens, and in Silico Study.

The essential oil (EO) of Calycolpus goetheanus (Myrtaceae) specimens (A, B, and C) were obtained through hydrodistillation. The analysis of the chemical composition of the EOs was by gas chromatography coupled with mass spectrometry CG-MS, and gas chromatography coupled with a flame ionization detector CG-FID. The phytotoxic activity of those EOs was evaluated against two weed species from common pasture areas in the Amazon region: Mimosa pudica L. and Senna obtusifolia (L.) The antioxidant capacity of the EOs was determined by (DPPH•) and (ABTS•+). Using molecular docking, we evaluated the interaction mode of the major EO compounds with the molecular binding protein 4-hydroxyphenylpyruvate dioxygenase (HPPD). The EO of specimen A was characterized by ß-eudesmol (22.83%), (E)-caryophyllene (14.61%), and γ-eudesmol (13.87%), while compounds 1,8-cineole (8.64%), (E)-caryophyllene (5.86%), δ-cadinene (5.78%), and palustrol (4.97%) characterize the chemical profile of specimen B's EOs, and specimen C had α-cadinol (9.03%), δ-cadinene (8.01%), and (E)-caryophyllene (6.74%) as the majority. The phytotoxic potential of the EOs was observed in the receptor species M. pudica with percentages of inhibition of 30%, and 33.33% for specimens B and C, respectively. The EOs' antioxidant in DPPH• was 0.79 ± 0.08 and 0.83 ± 0.02 mM for specimens A and B, respectively. In the TEAC, was 0.07 ± 0.02 mM for specimen A and 0.12 ± 0.06 mM for specimen B. In the results of the in silico study, we observed that the van der Waals and hydrophobic interactions of the alkyl and pi-alkyl types were the main interactions responsible for the formation of the receptor-ligand complex.

In Silico Evaluation of the Antimicrobial Activity of Thymol-Major Compounds in the Essential Oil of Lippia thymoides Mart. & Schauer (Verbenaceae).

In this paper, we evaluated the drug-receptor interactions responsible for the antimicrobial activity of thymol, the major compound present in the essential oil (EO) of Lippia thymoides (L. thymoides) Mart. & Schauer (Verbenaceae). It was previously reported that this EO exhibits antimicrobial activity against Candida albicans (C. albicans), Staphylococcus aureus (S. aureus), and Escherichia coli (E. coli). Therefore, we used molecular docking, molecular dynamics simulations, and free energy calculations to investigate the interaction of thymol with pharmacological receptors of interest to combat these pathogens. We found that thymol interacted favorably with the active sites of the microorganisms' molecular targets. MolDock Score results for systems formed with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli) were -77.85, -67.53, and -60.88, respectively. Throughout the duration of the MD simulations, thymol continued interacting with the binding pocket of the molecular target of each microorganism. The van der Waals (ΔEvdW = -24.88, -26.44, -21.71 kcal/mol, respectively) and electrostatic interaction energies (ΔEele = -3.94, -11.07, -12.43 kcal/mol, respectively) and the nonpolar solvation energies (ΔGNP = -3.37, -3.25, -2.93 kcal/mol, respectively) were mainly responsible for the formation of complexes with CYP51 (C. albicans), Dihydrofolate reductase (S. aureus), and Dihydropteroate synthase (E. coli).

Chemical Composition of Volatile Compounds in Apis mellifera Propolis from the Northeast Region of Pará State, Brazil.

Propolis is a balsamic product obtained from vegetable resins by exotic Africanized bees Apis mellifera L., transported and processed by them, originating from the activity that explores and maintains these individuals. Because of its vegetable and natural origins, propolis is a complex mixture of different compound classes; among them are the volatile compounds present in the aroma. In this sense, in the present study we evaluated the volatile fraction of propolis present in the aroma obtained by distillation and simultaneous extraction, and its chemical composition was determined using coupled gas chromatography, mass spectrometry, and flame ionization detection. The majority of compounds were sesquiterpene and hydrocarbons, comprising 8.2-22.19% α-copaene and 6.2-21.7% ß-caryophyllene, with additional compounds identified in greater concentrations. Multivariate analysis showed that samples collected from one region may have different chemical compositions, which may be related to the location of the resin's production. This may be related to other bee products.

Efeitos potencialmente alelopáticos dos óleos essenciais de Piper hispidinervium C. DC. e Pogostemon heyneanus Benth sobre plantas daninhas / Potentially allelopathic effects of the essential oils of Piper hispidinervium C. DC. and Pogostemon heyneanus (Benth) on weeds

Este trabalho teve por objetivo caracterizar a atividade potencialmente alelopática de óleos essenciais de pimenta longa (Piper hispidinervium C. DC.) e oriza (Pogostemon heyneanus Benth) e analisar, comparativamente, seus efeitos alelopáticos. Óleos essenciais obtidos foram preparados em concentrações de 0,25, 0,5 e 1,0 por cento, tendo como eluente o éter metílico, e testados sobre a germinação de sementes, desenvolvimento da radícula e do hipocótilo das plantas daninhas de área de pastagens cultivadas, malícia (Mimosa pudica) e mata-pasto (Senna obtusifolia). Os óleos das duas espécies evidenciaram atividade alelopática em intensidades que variaram em função da concentração do óleo, da espécie doadora, da planta receptora e do fator da planta analisado. A germinação das sementes foi o fator mais intensamente inibido pelos óleos. As intensidades das inibições estiveram positivamente associadas à concentração, com inibições máximas verificadas a 1,0 por cento. Malícia foi à espécie receptora mais sensível aos efeitos do óleo. Comparativamente, o óleo essencial da pimenta longa revelou maior potencial para inibir a germinação e o desenvolvimento das duas plantas receptoras, notadamente em relação à germinação de sementes, quando as diferenças foram mais marcantes. Os resultados foram atribuídos à composição química dos óleos, especialmente em relação à presença de monoterpenos, monoterpenos oxigenados e sesquiterpenos.

This study aimed to characterize the potential allelopathic activity of essential oils of pimenta longa (Piper hispidinervium C. DC.) and oriza (Pogostemon heyneanus Benth), and to examine, comparatively, their allelopathic effects. Essential oils obtained were prepared at concentrations of 0.25 percent, 0.5 percent and 1.0 percent, with ether methanol as eluent, and tested upon the germination of seeds and the development of the radicle and the hypocotyl of the weeds of cultivated grassland areas, malícia (Mimosa pudica) and mata-pasto (Senna obtusifolia). Depending on their concentrations, oils of the two species showed intensities of allelopathic activity on the donor species, on the receptor plant and on the examined plant factor. The germination of seeds was the factor most strongly inhibited by the oils. The intensities of inhibitions were positively related to the concentration, with the maximum inhibitions verified at 1 percent. Mimosa pudica was the receptor species most sensitive to the effects of oil. In comparison, the essential oil of Piper hispidinervium showed a higher potential for inhibiting the germination and development of the two receptor plants, notably in relation to the germination of seeds, when the differences were more striking. The results were attributed to the chemical composition of oils, especially in relation to the presence of monoterpenes, oxygenated monoterpenes and sesquiterpenes.