天然产物研究与开发2017，Vol.29Issue(8)：1277-1283,1306,8.DOI:10.16333/j.1001-6880.2017.8.003
白藜芦醇类似物结构与抗氧化活性关系研究
Structure-Antioxidant Activity Relationship of Resveratrol and its Analogues
摘要
Abstract
Based on the structure of resveratrol (A),six resveratrol analogues (B-G) were designed.Then the relationship between the structure and antioxidant activity of resveratrol and its derivatives were studied in the gas phase and solvents using quantum chemical calculations based on the density functional theory (DFT).The three main working mechanisms,H-atom transfer (HAT),single electron transfer-proton transfer (SET-PT) and sequential proton loss electron transfer (SPLET) were investigated.The result showed that HAT would be the most favorable mechanism for explaining the radical-scavenging activity of four compounds in the gas phase,whereas the SPLET mechanism would be the thermodynamically favorable pathway in polar solvents.The calculations suggested that,SET-PT was not the most preferred mechanism in all environments studied.关键词
白藜芦醇/抗氧化机制/密度泛函理论/电离势/质子亲和势Key words
resveratrol/antioxidant mechanism/density functional theory/ionization potential/proton affinity分类
化学化工引用本文复制引用
裴玲,徐秋红..白藜芦醇类似物结构与抗氧化活性关系研究[J].天然产物研究与开发,2017,29(8):1277-1283,1306,8.基金项目
山东省自然科学基金联合专项计划(ZR2015BL012) （ZR2015BL012）
滨州学院科研基金(BZXYL1603) （BZXYL1603）
滨州市科技发展计划(2014ZC0306) （2014ZC0306）
国家级大学生创新训练计划(201510449023) （201510449023）
