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Free Radical Scavenging Potency of 3- Hydroxyphenylacetic Acid: A DFT Study

3-Hydroxyphenylacetic acid (3-HPA) is one of colon microbial metabolites of flavonoids produced in high concentrations (approx. 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 with the SMD solvation model. Thermodynamics of three 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.

quercetin ; 3-HPA ; free radical scavenging ; DFT

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