Sharopov Farukh S, Wink Michael, Setzer William N
Nat Prod Commun. 2015 Jan;10(1):153-6.
The antioxidant activities of eighteen different essential oil components have been determined using the 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical-scavenging assay, the 2,2'-azino-bis(3-ethylbenzothiazoline-6-sulphonic acid (ABTS) radical cation assay, and the ferric reducing antioxidant power (FRAP) assay. The phenolic compounds, carvacrol, thymol, and eugenol, showed the best antioxidant activities, while camphor, menthol, and menthone were the least active. The structural and electronic properties of the essential oil components were assessed using density functional theory (DFT) at the B3LYP/6-311++G** level. Correlations between calculated electronic properties and antioxidant activities were generally poor, but bond-dissociation energies (BDEs) seem to correlate with DPPH radical-scavenging activities, and the ferric reducing antioxidant power (FRAP) assay correlated with vertical ionization potentials calculated at the Hartree-Fock/6-311++G** level.
已使用2,2-二苯基-1-苦基肼基（DPPH）自由基清除测定法、2,2'-联氮-双-（3-乙基苯并噻唑啉-6-磺酸）（ABTS）阳离子自由基测定法和铁还原抗氧化能力（FRAP）测定法，测定了十八种不同精油成分的抗氧化活性。酚类化合物香芹酚、百里香酚和丁香酚表现出最佳的抗氧化活性，而樟脑、薄荷醇和薄荷酮的活性最低。使用密度泛函理论（DFT）在B3LYP/6-311++G水平上评估了精油成分的结构和电子性质。计算得到的电子性质与抗氧化活性之间的相关性通常较差，但键解离能（BDEs）似乎与DPPH自由基清除活性相关，并且铁还原抗氧化能力（FRAP）测定法与在Hartree-Fock/6-311++G水平上计算得到的垂直电离势相关。
