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- Title
Phytochemical Profile and Herbicidal (Phytotoxic), Antioxidants Potential of Essential Oils from Calycolpus goetheanus (Myrtaceae) Specimens, and in Silico Study.
- Authors
Franco, Celeste de Jesus Pereira; Ferreira, Oberdan Oliveira; Cruz, Jorddy Neves; Varela, Everton Luiz Pompeu; de Moraes, Ângelo Antônio Barbosa; Nascimento, Lidiane Diniz do; Cascaes, Márcia Moraes; Souza Filho, Antônio Pedro da Silva; Lima, Rafael Rodrigues; Percário, Sandro; Oliveira, Mozaniel Santana de; Andrade, Eloisa Helena de Aguiar
- Abstract
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 β-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.
- Subjects
ESSENTIAL oils; GAS chromatography/Mass spectrometry (GC-MS); ANALYTICAL chemistry; FLAME ionization detectors; RECEPTOR-ligand complexes; MYRTACEAE; MOLECULES
- Publication
Molecules, 2022, Vol 27, Issue 15, p4678
- ISSN
1420-3049
- Publication type
Article
- DOI
10.3390/molecules27154678