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Mechanisms of Antioxidant Activities of Fullerenols from First-Principles Calculation
Wang ZZ(王真真); Zhao YL(赵宇亮); Wang, Zhenzhen; Gao, Xingfa; Zhao, Yuliang
2018
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume122Issue:41Pages:8183-8190
SubtypeArticle
AbstractFullerenols 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.
DOI10.1021/acs.jpca.8b06340
WOS KeywordRADICAL SCAVENGING ACTIVITY ; OXIDATIVE STRESS ; SUPEROXIDE DISMUTATION ; HIGH-EFFICIENCY ; CANCER-THERAPY ; C-60 ; NANOPARTICLES ; C-60(OH)(24) ; NANOMATERIALS ; DERIVATIVES
Indexed BySCI ; ADS ; EI
Language英语
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:000448087500012
EI Accession Number20184205945188
ADS Bibcode2018JPCA..122.8183W
ADS URLhttps://ui.adsabs.harvard.edu/abs/2018JPCA..122.8183W
ADS CITATIONShttps://ui.adsabs.harvard.edu/abs/2018JPCA..122.8183W/citations
Citation statistics
Cited Times:2 [ADS]
Document Type期刊论文
Identifierhttp://ir.ihep.ac.cn/handle/311005/286617
Collection多学科研究中心
Corresponding AuthorZhao YL(赵宇亮)
Affiliation中国科学院高能物理研究所
First Author AffilicationInstitute of High Energy
Corresponding Author AffilicationInstitute of High Energy
Recommended Citation
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.
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