3-羟基苯乙酸清除自由基能力的DFT研究

2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE) Pub Date : 2015-11-02 DOI:10.1109/BIBE.2015.7367665

Ana D. Amic, J. M. Markovic, S. Jeremic, Ivana Gadanski, B. Lučić, D. Amic

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引用次数: 0

摘要

3-羟基苯基乙酸(3-HPA)是黄酮类化合物在高浓度(~300 μM)下产生的结肠微生物代谢物之一。本研究计算了3-HPA直接灭活选定自由基的效力。所有计算均使用6-311++G(d, p)基集的M05-2X泛函与SMD溶剂化模型耦合进行。从3-HPA的电子性质和清除自由基的性质出发，研究了3种自由基清除机制的热力学。根据所获得的结果，可以安全地预测3-HPA至少能够原位有效地清除不同性质的自由基，从而有助于预防氧化应激介导的疾病。

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Free radical scavenging potency of 3-hydroxyphenylacetic acid: A DFT study

3-Hydroxyphenylacetic acid (3-HPA) is one of the colon microbial metabolites of flavonoids produced in high concentrations (~300 μM). In this work potency of direct inactivating of selected set of free radicals by 3-HPA was computationally investigated. All calculations were carried out using M05-2X functional with 6-311++G(d, p) basis set coupled with the SMD solvation model. Thermodynamics of three free radical scavenging mechanisms were studied considering electronic properties of 3-HPA and scavenged free radicals. On the basis of obtained results it can be safety predicted that 3-HPA is able to at least in situ effectively scavenge free radicals of different nature, thus contributing to protection from diseases mediated by oxidative stress.

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2015 IEEE 15th International Conference on Bioinformatics and Bioengineering (BIBE)

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