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A theoretical study of the radical scavenging activity of natural stilbenes

机译：自然斯蒂芬自由基清除活性的理论研究

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Oxidative stress is implicated in aging and aging-related diseases, including cancer. Prevention-focused health management approaches emphasize the importance of dietary antioxidants, which naturally draws attention to the antioxidant capacity of natural products. Several groups of plant-derived antioxidant compounds have been identified and their radical scavenging activity confirmed and measured; it has proven challenging, however, to link the experimentally determined activity quantitatively to a molecular mechanism of action. Based on our success with a computational approach, in this study, the methylperoxyl radical scavenging activity of 12 natural stilbenes was evaluated based on kinetic and thermodynamic calculations. The results suggest that for stilbenes hydrogen atom transfer (HAT) is a main mechanism for the ROO˙ radical scavenging in the gas. Assessing the role of substitutes on the antioxidant properties of stilbenes revealed that the presence of O–H groups in ring B can increase the antioxidant activity due to a decrease in the bond dissociation energy (BDE) of the O4′–H, while the replacement of a H atom in the O–H groups by a methyl group reduces the radical scavenging capacity. Among the studied compounds, astringin is a promising antioxidant with the low BDE(O–H) value (73.4 kcal mol ~(?1) ) and the high rate constants (3.36 × 10 ~(6) , 4.11 × 10 ~(3) and 9.31 × 10 ~(8) M ~(?1) s ~(?1) in the gas phase, pentyl ethanoate and water, respectively) that suggest higher activity than trans -resveratrol.
机译：氧化应激涉及老化和衰老相关疾病，包括癌症。预防焦点健康管理方法强调膳食抗氧化剂的重要性，这自然引起了天然产物的抗氧化能力。已经鉴定了几组植物衍生的抗氧化化合物，并确认和测量了它们的自由基清除活性;然而，已经证明了具有挑战性，以定量地将实验确定的活动与分子作用机制相连。基于我们以计算方法的成功，在本研究中，基于动力学和热力学计算，评估了12种天然斯蒂芬的甲基氧基自由基清除活性。结果表明，对于斯蒂芬，氢原子转移（帽子）是气体中roo˙自由基清除的主要机制。评估替代品对斯蒂芬的抗氧化性质的作用表明，由于O4'-H的粘合解离能（BDE）的降低，环B中的O-H基团的存在可以增加抗氧化活性，而替换通过甲基对O-H组中的H原子降低了自由基清除能力。在研究的化合物中，累计是具有低BDE（O-H）值（73.4kcal摩尔〜（α1））和高速常数（3.36×10〜（6），4.11×10〜（3的抗氧化剂在气相中的9.31×10〜（8）m〜（α1）s〜（α1），分别表明比反式-resvertrol更高的活性。

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