Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation
文献类型：期刊论文
| 作者 | Wang ZZ(王真真); Zhao YL(赵宇亮) ; Wang, Zhenzhen; Gao, Xingfa; Zhao, Yuliang
|
| 刊名 | JOURNAL OF PHYSICAL CHEMISTRY A
 |
| 出版日期 | 2018 |
| 卷号 | 122期号:41页码:8183-8190 |
| ISSN号 | 1089-5639 |
| DOI | 10.1021/acs.jpca.8b06340 |
| 文献子类 | Article |
| 英文摘要 | Fullerenols possess excellent antioxidant activity, in which they can scavenge all of the major physiologically relevant reactive oxygen species (ROS). However, the underlying ROS-scavenging mechanisms of C-60 fullerenols are not completely understood. Using density functional theory calculations, we investigated (OH)-O-center dot-, O-2(center dot-), and H2O2-scavenging mechanisms of C-60 fullerenols and the correlations between hydroxyl distributions and radical-scavenging ability. For scavenging (OH)-O-center dot and O-2(center dot-), H-center dot donation and electron transfer via hydrogen bonds, respectively, are the dominant mechanisms for C-60 fullerenols. Although the obtained fullerenols simultaneously contain radicals and anions, there is an isolated OH anion which possesses the activity of eliminating H2O2. The (OH)-O-center dot-scavenging activity depends on the distribution of hydroxyls according to the calculations for ten C-60(OH)(24) isomers. Fullerenols, in which the distribution of hydroxyls leads to low redox potential (epsilon) values, possess high scavenging activity. For the nonmagnetic fullerenols, activity relies on the number of sp(2) substructures, in which the greater their number is, the lower the activity of the fullerenols. The results will be of fundamental importance in understanding the antioxidant activities of fullerenols. |
| WOS关键词 | RADICAL SCAVENGING ACTIVITY ; OXIDATIVE STRESS ; SUPEROXIDE DISMUTATION ; HIGH-EFFICIENCY ; CANCER-THERAPY ; C-60 ; NANOPARTICLES ; C-60(OH)(24) ; NANOMATERIALS ; DERIVATIVES |
| WOS研究方向 | Chemistry ; Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000448087500012 |
| 源URL | [http://ir.ihep.ac.cn/handle/311005/286617]  |
| 专题 | 高能物理研究所_多学科研究中心 |
| 通讯作者 | Zhao YL(赵宇亮) |
| 作者单位 | 中国科学院高能物理研究所 |
| 推荐引用方式 GB/T 7714 | Wang ZZ,Zhao YL,Wang, Zhenzhen,et al. Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2018,122(41):8183-8190. |
| APA | 王真真,赵宇亮,Wang, Zhenzhen,Gao, Xingfa,&Zhao, Yuliang.(2018).Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation.JOURNAL OF PHYSICAL CHEMISTRY A,122(41),8183-8190. |
| MLA | 王真真,et al."Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation".JOURNAL OF PHYSICAL CHEMISTRY A 122.41(2018):8183-8190. |
入库方式： OAI收割
来源：高能物理研究所
浏览0
下载0
收藏0
其他版本
除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。