Akademik Veri Yönetim Sistemi
Molecular Physics, 2026 (SCI-Expanded, Scopus)
Accurate prediction of antioxidant activity at the molecular level requires integrated evaluation of thermodynamic and pharmacokinetic parameters. In this study, we conducted a comprehensive quantum chemical investigation to elucidate the scavenging activity of Luteoline against hydroxyl (•OH), a highly aggressive radical responsible for severe oxidative damage and nitric oxide (•NO), whose dysregulated production is closely associated with inflammation and nitrosative stress. Key hydrogen-donating sites were investigated under both gas-phase and aqueous conditions using Density Functional Theory (DFT) at the BMK/6-311 + G(d,p) level. The results reveal pronounced selectivity in both reactive sites and underlying mechanisms. Depending on the radical species and solvent environment, antioxidant activity predominantly proceeds via hydrogen atom transfer (HAT) or single-proton loss electron transfer (SPLET) pathways. Thermodynamic feasibility was supported by intrinsic reaction coordinate (IRC) analyses and activation energy profiles, whereas kinetic accessibility was evaluated through ΔG‡ values and calculated rate constants. ADMET predictions indicated high gastrointestinal absorption, acceptable bioavailability (0.55) and compliance with drug-likeness criteria without major violations. Although Luteoline's rigid, unsaturated framework and polar surface areas enhance antioxidant capacity, they may limit blood-brain barrier permeability. Collectively, these findings identify Luteoline as a promising multifunctional antioxidant with favourable pharmacokinetic and drug-like properties for therapeutic applications.