Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory

	Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory
	Liu, SL ; Pan, JH ; Shi, DY ; Chen, KX; Wang, QM ; Chen, SM ; Yan, XM
刊名	ACTA PHARMACOLOGICA SINICA
	1998-11
卷号	19 期号:6 页码:513-518
关键词	vitamin E antioxidants free radicals lipid peroxides molecular models structure-activity relationship
ISSN号	0253-9756
文献子类	Article
英文摘要	AIM: To explore the relationship between different structures of tocopherol (Toc) and some phenol compounds and their anti-oxidative activities. METHODS: Use the ab initio calculation of molecular mechanics and quantum chemistry. RESULTS: The anti-oxidation of Toc was related to the ability to release active hydrogen, ie, related to the O-H electron populations, frontier orbital energy (au), and the decreased amount of energy at the reaction ending stage. The order of hydroxyl O-H electron populations in different Too model molecules were alpha < gamma less than or equal to beta < delta, which was consistent with their anti-oxidation reported. CONCULSION: The molecular orbit (MO) theory and the quantum chemical parameters can be used to analyze the anti-oxidation of phenol compounds with different structures.
WOS关键词	LOW-DENSITY-LIPOPROTEIN ; VITAMIN-E ; ALPHA-TOCOPHEROL ; ANTIOXIDANT ; ACID
WOS研究方向	Chemistry ; Pharmacology & Pharmacy
语种	英语
出版者	ACTA PHARMACOLOGICA SINICA
WOS记录号	WOS:000076914200004
内容类型	期刊论文
源URL	[http://119.78.100.183/handle/2S10ELR8/274792]
专题	中国科学院上海药物研究所
通讯作者	Liu, SL
作者单位	1.Shanghai Med Univ, Dept Biochem, Shanghai 200032, Peoples R China 2.Fudan Univ, Ctr Anal & Measurement, Shanghai 200433, Peoples R China 3.Chinese Acad Sci, Shanghai Inst Mat Med, Shanghai 200031, Peoples R China
推荐引用方式 GB/T 7714	Liu, SL,Pan, JH,Shi, DY,et al. Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory[J]. ACTA PHARMACOLOGICA SINICA,1998,19(6):513-518.
APA	Liu, SL.,Pan, JH.,Shi, DY.,Chen, KX.,Wang, QM.,...&Yan, XM.(1998).Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory.ACTA PHARMACOLOGICA SINICA,19(6),513-518.
MLA	Liu, SL,et al."Relationship between structure and anti-oxidation of tocopherol with molecular orbit theory".ACTA PHARMACOLOGICA SINICA 19.6(1998):513-518.