对15种黄酮类化合物清除自由基活性的理论评价

 用AM1半经验和密度泛函计算相结合的量子化学方法,计算了15种黄酮类化合物的解离焓(O—HBDE)和电离势(IP),以此为理论指标评价了这些化合物清除自由基的活性,并讨论了部分化合物抗氧化活性的构效关系.计算得到在非极性溶剂中3,7,8号化合物清除自由基活性最高,活性最低的是11,15号化合物;在极性溶剂中3,4,5号化合物清除自由基活性最高;可以得出,3号化合物(3,7,3′,4′-四羟基黄酮)无论在极性和非极性溶剂中均具有较强的清除自由基活性,提示其可能作为抗氧化、抗肿瘤、抗菌和抗病毒等药物的有效成分.

Theoretical evaluation of the eliminating radicals activity of fifteen flavonoids

A kind of combined quantum chemistry method(DFT/AM 1) is employed to calculate O—H bond dissociation enthalpies(BDEs) and ionization potentials(IPs) of fifteen flavonoids,by which their antioxidative activities are evaluated,and the structure-antioxidative activity relationship of some of these compounds is discussed.It was found that in non-polar solvents compounds 3,7 and 8 have the highest activity,and compounds 11,15 have the lowest activity to scavenge free radicals.And in polar solvents compounds 3,4 and 5 have the highest activity to scavenge free radicals.It can be concluded that in polar and non-polar solvents compound 3(3,7,3′,4′-Tetrahydroxyflavone)has the highest activity to scavenge free radicals,suggesting that it is a potential efficient drug for anti-tumor,anti-bacteria and anti-virus.