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

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.

Chemical profiling of Curatella americana Linn leaves by UPLC-HRMS and its wound healing activity in mice

“…https://doi.org/10.1371/journal.pone.0225514.t004 antioxidant activity of this species through the capture of ROS previously demonstrated by Lopes et al and Fujishima et al [21,43]. The mass spectrum of HECA revealed the presence of flavonoids, terpenoids, phenolic derivatives confirming studies performed by El-Azizi et al and Gurni & Kubitzki [44,45].…”

Products Derived from Buchenavia tetraphylla Leaves Have In Vitro Antioxidant Activity and Protect Tenebrio molitor Larvae against Escherichia coli-Induced Injury

“…These compounds can also be used in the food industry to maintain the physical-chemical quality of fruits, meat, and other foods [14][15][16]. Due to the side effects of synthetic antioxidants, those from natural sources are preferred; this context leads to a constant search for plant-derived compounds with this property [4,[10][11][12][14][15][16][17][18].…”

Isolation of Tricin as a Xanthine Oxidase Inhibitor from Sweet White Clover (Melilotus albus) and Its Distribution in Selected Gramineae Species

“…The present of a methoxy at C-4′ in the ring C of tricin promotes the XO inhibitory activity. XO is also a main biological source of ROS, which cause DNA oxidation, protein degradation, and lipid peroxidation [ 11 ]. Thus, the inhibitory activity on XO may have simultaneously antihyperuricemia and antioxidant properties with therapeutic interest.…”

“…The crystal structures of the XO enzyme (PDB ID and 3NRZ) from fresh, unpasteurized bovine milk were used for the docking calculations [ 31 ]. For validation of the credible docking method, the natural ligands (hypoxanthine) were docked back into the relevant protein as a control until the root mean square deviation (RMSD) of the best-docked ligand conformation was less than 2.0 Å [ 11 ]. The docking results showed that a total of nine conformational clusters were obtained from 100 docking runs at a RMSD tolerance of 2.0 Å, and the highest number (57 out of 100) cluster was found to have the lowest binding energy (−7.59 kcal/mol, red histogram in Figure 6 A).…”

“…Therefore, XO inhibitors seem to be widely accepted as potential therapeutic agents for treating hyperuricemia [ 10 ]. Moreover, XO-reactive oxygen species (ROX) such as superoxide and hydrogen peroxide have been implicated in various chronic diseases [ 11 ]. Previously we found the extract of sweet white clover ( M. albus ) to have inhibitory activity on XO.…”