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Pharmaceuticals 2018, 11(3), 72; https://doi.org/10.3390/ph11030072

An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn

1
Posgraduate Program of Pharmaceutical Innovation, Federal University of Amapá, 68902-280 Macapá, AP, Brazil
2
Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, 68902-280 Macapá, AP, Brazil
3
Laboratory of Toxicology, Department of Biological and Health Sciences, Federal University of Amapá, 68902-280 Macapá, AP, Brazil
4
Computational Laboratory of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences of Ribeirão Preto, 14040-903 São Paulo, Brazil
5
Department of Pharmaceutical Organic Chemistry, University of Granada, 18071 Granada, Spain
*
Author to whom correspondence should be addressed.
Received: 6 May 2018 / Revised: 9 July 2018 / Accepted: 12 July 2018 / Published: 20 July 2018
(This article belongs to the Special Issue Chemoinformatics and Drug Design)
Full-Text   |   PDF [2641 KB, uploaded 20 July 2018]   |  

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. View Full-Text
Keywords: Curatella americana L.; natural antioxidant; quantum chemical; xanthine oxidase Curatella americana L.; natural antioxidant; quantum chemical; xanthine oxidase
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Teles Fujishima, M.A.; Silva, N.S.R.; Ramos, R.S.; Batista Ferreira, E.F.; Santos, K.L.B.; Silva, C.H.T.P.; Silva, J.O.; Campos Rosa, J.M.; Santos, C.B.R. An Antioxidant Potential, Quantum-Chemical and Molecular Docking Study of the Major Chemical Constituents Present in the Leaves of Curatella americana Linn. Pharmaceuticals 2018, 11, 72.

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