@misc{10481/55597,
year = {2018},
month = {7},
url = {http://hdl.handle.net/10481/55597},
abstract = {Reactive oxygen species (ROS) are continuously generated in the normal biological systems,
primarily by enzymes as xanthine oxidase (XO). The inappropriate scavenging or inhibition of ROS
has been considered to be linked with aging, inflammatory disorders, and chronic diseases. Therefore,
many plants and their products have been investigated as natural antioxidants for their potential
use in preventive medicine. The leaves and bark extracts of Curatella americana Linn. were described
in scientific research as anti-inflammatory, vasodilator, anti-ulcerogenic, and hypolipidemic effects.
So, the aim of this study was to evaluate the antioxidant potentials of leaf hydroalcoholic extract
from C. americana (HECA) through the scavenging DPPH assay and their main chemical constituents,
evaluated by the following quantum chemical approaches (DFT B3LYP/6-31G**): Maps of Molecular
Electrostatic Potential (MEP), Frontier Orbital’s (HOMO and LUMO) followed by multivariate
analysis and molecular docking simulations with the xanthine oxidase enzyme. The hydroalcoholic
extract showed significant antioxidant activity by free radical scavenging probably due to the great
presence of flavonoids, which were grouped in the PCA and HCA analysis with the standard
gallic acid. In the molecular docking study, the compounds studied presented the binding free
energy (ΔG) values close each other, due to the similar interactions with amino acids residues at the
activity site. The descriptors Gap and softness were important to characterize the molecules with
antioxidant potential by capturing oxygen radicals.},
publisher = {MDPI},
keywords = {Curatella americana L.},
keywords = {Natural antioxidant},
keywords = {Quantum chemical},
keywords = {Xanthine oxidase},
title = {An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn},
author = {Fujishima, Mayara Amoras Teles and Raulino da Silva, Nayara dos Santos and Ramos, Ryan da Silva and Batista Ferreira, Elenilze Figueiredo and dos Santos, Kelton Luís Belém and Paula da Silva, Carlos Henrique Tomich de and Oliveira da Silva, Jocivania and Campos Rosa, Joaquín María and Rodrigues dos Santos, Cleydson Breno},
}