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

Pharmaceuticals

CarlosHenrique Tomich de Paula da Silva¹  JoaquínMaria Campos Rosa²  Nayarados Santos Raulino da Silva³  Ryanda Silva Ramos³  KeltonLuís Belém dos Santos³  ElenilzeFigueiredo Batista Ferreira⁴  JocivaniaOliveira da Silva⁴  CleydsonBreno Rodrigues dos Santos⁴  MayaraAmoras Teles Fujishima⁴ 

[1] Computational Laboratory of Pharmaceutical Chemistry, Faculty of Pharmaceutical Sciences of Ribeirão Preto, 14040-903 São Paulo, Brazil;Department of Pharmaceutical Organic Chemistry, University of Granada, 18071 Granada, Spain;Laboratory of Modeling and Computational Chemistry, Department of Biological and Health Sciences, Federal University of Amapá, 68902-280 Macapá, AP, Brazil;Posgraduate Program of Pharmaceutical Innovation, Federal University of Amapá, 68902-280 Macapá, AP, Brazil;

关键词: Curatella americana L.;    natural antioxidant;    quantum chemical;    xanthine oxidase;   

DOI  :  10.3390/ph11030072

来源: DOAJ

【 摘 要 】

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.

【 授权许可】

Unknown