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Title: | Free radical scavenging potency of 3-hydroxyphenylacetic acid: A DFT study | Authors: | Amić, Ana Dimitrić Marković, Jasmina Jeremić, Svetlana Gadanski, Ivana Lučić, Bono Amić, Dragan |
Issue Date: | 28-Dec-2015 | Journal: | 2015 IEEE 15th International Conference on Bioinformatics and Bioengineering, BIBE 2015 | Abstract: | 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. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/1019 | ISBN: | 9781467379830 | DOI: | 10.1109/BIBE.2015.7367665 |
Appears in Collections: | Conference paper |
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