The 2H + /2e − free radical scavenging mechanisms of uric acid: thermodynamics of N H bond cleavage
Computational and Theoretical Chemistry(2016)
摘要
•Double (2H+/2e−) free radical scavenging mechanisms of uric acid were proposed.•Thermodynamics of NH bond cleavage was studied by SMD/M05-2X/6-311++G(d,p) approach.•In water media, double SPLET (and HAT) mechanisms are thermodynamically feasible.•Uric acid may scavenge HO• and Cl3COO• better than alkoxyl and peroxyl free radicals.•Uric acid cannot scavenge superoxide by any of studied mechanisms.
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关键词
Uric acid,Free radical scavenging,Double SPLET,Double HAT,DFT,SMD
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