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.
Highlights
Free radicals or reactive oxygen species (ROS), including superoxide anions, hydroxyl radicals, and hydrogen peroxide are continuously generated in normal biological systems
The aim of this study was to evaluate the antioxidant potentials of the hydroalcoholic extract of leaves of C. americana (HECA) through the scavenging DPPH assay, followed by the evaluation of the major chemical constituents by quantum chemical studies (DFT B3LYP/6-31G**), such as Maps of Molecular Electrostatic Potential (MEP), Frontier Orbital’s (HOMO and Lowest Unoccupied Molecular Orbital (LUMO)), multivariate analysis (PCA and Hierarchical Cluster Analysis (HCA)) and transference of electron compared with gallic acid to identify chemical descriptors that may characterize molecules with antioxidant potential
The DPPH assay was used to evaluate the antioxidant activity of Curatella americana L., the study of quantum chemicals was performed to obtain a relation between electronic properties and antioxidant capacity of the chemical constituents
Summary
Free radicals or reactive oxygen species (ROS), including superoxide anions, hydroxyl radicals, and hydrogen peroxide are continuously generated in normal biological systems. The intracellular production of ROS is associated with many cellular events including activation of enzymes such as xanthine oxidase (XO). This is a form of xanthine oxidoreductase, which is molybdenum-containing and uses O2 as the terminal electron acceptor during the purine metabolism; it is implicated in human disease due to its capacity to generate uric acid and ROS such as hydrogen peroxide (H2O2) and superoxide (O2−) [2]. The inappropriate scavenging of these ROS or xanthine oxidase inhibition generally result in degradation of protein, lipid peroxidation, and DNA oxidation, which have been linked to aging, skin inflammatory disorders, many chronic diseases such as cancer, atherosclerosis besides contributing with the development of degenerative diseases as Alzheimer’s disease [1,8,9,10]
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
