对九种天然产物清除自由基活性的理论评价

THEORETICAL EVALUATION ON RADICAL-SCAVENGING ACTIVITY OF NINE NATURAL PRODUCTS

用量子化学方法计算了源自灯盏花、丹参、银杏和红花的九种天然产物——灯盏花乙素、焦袂康酸、3,5-二咖啡酰氧基奎宁酸、飞蓬酯B、丹酚酸B、丹参素、银杏双黄酮、银杏苦内酯B和羟基红花黄色素A的O-H键解离焓和电离势,并以此为理论指标评价了其清除自由基活性。结果发现,在非极性溶剂中3,5-二咖啡酰氧基奎宁酸、飞蓬酯B、丹酚酸B、丹参素等均具有较高的活性;而在极性溶剂中,相比其它八种化合物,灯盏花乙素显示出优良的清除自由基活性,提示这些化合物有望作为药物的有效成分治疗自由基引起的心、脑血管疾病。

Employing quantum chemistry method, the O-H bond dissociation enthalpies （BDEs） and ionization potentials （IPs） of nine natural products, scutellarin, pyromeconic acid, 3,5-Dicafferoylquinic acid, erigoster B, salvianolic acid B, salviamiltiorrhiza, bioflavones, ginkgolides B, hydroxysafflor yellow A, extracted from four herbs, Erigeron brevisecapus Hand. Mazz, Salvia miltiorrhiza Bunge, Ginkgo biloba Linn and Carthamus tinctorius L, were calculated. Accordingly, the radical-scavenging activity of these components was evaluated. It was found that 3,5-dicafferoylquinic acid, erigoster B, salvianolic acid B and salviamiltiorrhiza were rather active to scavenge free radicals in non-polar solvents, while breviscapine B held much higher antioxidant activity than that of other eight components indicated that these compounds are promising to be developed as efficient drugs cardiovascular and cerebrovascular diseases. in polar solvent, which to treat radical-induced