Structure-antioxidant activity relationships of dendrocandin analogues determined using density functional theory.

ABSTRACT: Quantum-chemical calculations based on the density functional theory (DFT) at the B3LYP/6-311 + + G(2d,2p)//B3LYP/6-31G(d,p) level were employed to study the relationship between the antioxidant properties and chemical structures of six dendrocandin (DDCD) analogues in the gas phase and two solvents (methanol and water). The hydrogen atom transfer (HAT), electron-transfer-proton-transfer (ET-PT), and sequential proton-loss-electron-transfer (SPLET) mechanisms are explored. The highest occupied molecular orbital (HOMO), lowest unoccupied molecular orbital (LUMO), reactivity indices (η, μ, ω, ω ⁺, and ω ^- ), and molecular electrostatic potentials (MEPs) were also evaluated. The results suggest that the D ring plays an important

SUBMITTER: Zhang N 

PROVIDER: S-EPMC8855351 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature