用量子化学方法研究了甲壳素对自由基的清除作用。

H Y Zhang
{"title":"用量子化学方法研究了甲壳素对自由基的清除作用。","authors":"H Y Zhang","doi":"","DOIUrl":null,"url":null,"abstract":"<p><strong>Aim: </strong>To study whether the xanthonoid structure can enhance the ability of chinonin to scavenge free radicals and to understand the sequence of activity of chinonin hydroxyls.</p><p><strong>Methods: </strong>Semiempirical quantum chemistry method AM1 was employed to calculate delta HOF values, the differences between heat of formations of mother molecule and its free radicals, and spin density distribution of different states of chinonin. delta HOF values were used as theoretical indices to measure scavenging activity of chinonin on free radicals and effects of structure on delta HOF values were investigated.</p><p><strong>Results: </strong>delta HOF values of different phenolics were calculated to be 139.09 kJ.mol-1 (O5-H6), 141.46 kJ.mol-1 (O4-H5), 185.14 kJ.mol-1 (O2-H2) and 195.71 kJ.mol-1 (O1-H1). Spin density distribution of free radicals were obtained as well.</p><p><strong>Conclusion: </strong>Xanthonoid structure of chinonin made ring C to display high passive effect on ring B, which reduced scavenging activity of phenolics of ring B on free radicals. The sequence of activities of chinonin hydroxyls was O5-H6 > O4-H5 > O2-H2 > O1-H1.</p>","PeriodicalId":24002,"journal":{"name":"Zhongguo yao li xue bao = Acta pharmacologica Sinica","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1999-06-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Scavenging effect of chinonin on free radicals studied with quantum chemistry.\",\"authors\":\"H Y Zhang\",\"doi\":\"\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><strong>Aim: </strong>To study whether the xanthonoid structure can enhance the ability of chinonin to scavenge free radicals and to understand the sequence of activity of chinonin hydroxyls.</p><p><strong>Methods: </strong>Semiempirical quantum chemistry method AM1 was employed to calculate delta HOF values, the differences between heat of formations of mother molecule and its free radicals, and spin density distribution of different states of chinonin. delta HOF values were used as theoretical indices to measure scavenging activity of chinonin on free radicals and effects of structure on delta HOF values were investigated.</p><p><strong>Results: </strong>delta HOF values of different phenolics were calculated to be 139.09 kJ.mol-1 (O5-H6), 141.46 kJ.mol-1 (O4-H5), 185.14 kJ.mol-1 (O2-H2) and 195.71 kJ.mol-1 (O1-H1). Spin density distribution of free radicals were obtained as well.</p><p><strong>Conclusion: </strong>Xanthonoid structure of chinonin made ring C to display high passive effect on ring B, which reduced scavenging activity of phenolics of ring B on free radicals. The sequence of activities of chinonin hydroxyls was O5-H6 > O4-H5 > O2-H2 > O1-H1.</p>\",\"PeriodicalId\":24002,\"journal\":{\"name\":\"Zhongguo yao li xue bao = Acta pharmacologica Sinica\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1999-06-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Zhongguo yao li xue bao = Acta pharmacologica Sinica\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Zhongguo yao li xue bao = Acta pharmacologica Sinica","FirstCategoryId":"1085","ListUrlMain":"","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0

摘要

目的:研究黄嘌呤类结构是否能增强茶皂素清除自由基的能力,了解茶皂素羟基的活性序列。方法:采用半经验量子化学方法AM1,计算δ HOF值、母分子生成热与自由基生成热之差、不同状态下紫茶苷的自旋密度分布。以δ HOF值作为理论指标,考察了其结构对δ HOF值的影响。结果:不同酚类化合物的δ HOF值为139.09 kJ。mol-1 (O5-H6), 141.46 kJ。mol-1 (O4-H5), 185.14 kJ。mol-1 (O2-H2)和195.71 kJ。mol-1 (O1-H1)。得到了自由基的自旋密度分布。结论:黄嘌呤类结构使C环对B环表现出较高的被动作用,降低了B环中酚类物质对自由基的清除能力。紫茶素各羟基的活性顺序为O5-H6 > O4-H5 > O2-H2 > O1-H1。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Scavenging effect of chinonin on free radicals studied with quantum chemistry.

Aim: To study whether the xanthonoid structure can enhance the ability of chinonin to scavenge free radicals and to understand the sequence of activity of chinonin hydroxyls.

Methods: Semiempirical quantum chemistry method AM1 was employed to calculate delta HOF values, the differences between heat of formations of mother molecule and its free radicals, and spin density distribution of different states of chinonin. delta HOF values were used as theoretical indices to measure scavenging activity of chinonin on free radicals and effects of structure on delta HOF values were investigated.

Results: delta HOF values of different phenolics were calculated to be 139.09 kJ.mol-1 (O5-H6), 141.46 kJ.mol-1 (O4-H5), 185.14 kJ.mol-1 (O2-H2) and 195.71 kJ.mol-1 (O1-H1). Spin density distribution of free radicals were obtained as well.

Conclusion: Xanthonoid structure of chinonin made ring C to display high passive effect on ring B, which reduced scavenging activity of phenolics of ring B on free radicals. The sequence of activities of chinonin hydroxyls was O5-H6 > O4-H5 > O2-H2 > O1-H1.

求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
自引率
0.00%
发文量
0
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
确定
请完成安全验证×
copy
已复制链接
快去分享给好友吧!
我知道了
右上角分享
点击右上角分享
0
联系我们:info@booksci.cn Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。 Copyright © 2023 布克学术 All rights reserved.
京ICP备2023020795号-1
ghs 京公网安备 11010802042870号
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术官方微信