The 2H+/2e− free radical scavenging mechanisms of uric acid: thermodynamics of NH bond cleavage
详细信息 查看全文
- 作者：Ana Amića ; Zoran Markovićb ; Jasmina M. Dimitrić Markovićc ; Bono Lučićd ; Vi&scaron ; nja Stepanićd ; Dragan Amiće ; damic@pfos.hr" class="auth_mail" title="E-mail the corresponding author
- 关键词：Uric acid ; Free radical scavenging ; Double SPLET ; Double HAT ; DFT ; SMD
- 刊名：Computational and Theoretical Chemistry
- 出版年：2016
- 出版时间：1 February 2016
- 年：2016
- 卷：1077
- 期：Complete
- 页码：2-10
- 全文大小：950 K
文摘
- •
Double (2H+/2e−) free radical scavenging mechanisms of uric acid were proposed.
- •
225">Thermodynamics of N
H 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.