Flavonoids with aldose reductase inhibiting activity: Pharmacophore modeling and implications for mechanism
文献类型：期刊论文
| 作者 | Liu Hai-Bo; Wang Zhan-Li; Qiao Ying-Xin; Zhou Jia-Ju |
| 刊名 | ACTA PHYSICO-CHIMICA SINICA
 |
| 出版日期 | 2007-07-01 |
| 卷号 | 23期号:7页码:1059-1064 |
| 关键词 | aldose reductase inhibitor flavonoids pharmacophore model |
| ISSN号 | 1000-6818 |
| 其他题名 | Acta Phys.-Chim. Sin. |
| 中文摘要 | A three-dimensional pharmacophore model was generated for aldose reductase (ALR2) inhibitors with flavonoid skeleton, using the software Catalyst. Specially customized features of hydrogen-bond acceptor and donor were used in this study, which perform better than the default features of Catalyst. The hypothesis model was scored based on the cost of the hypothesis from the null hypothesis. The final selected pharmacophore model had three features; one hydrogen bond acceptor and two donors. Six flavonoid compounds were used to dock into ALR2 active site, using InsightII/Affinity. Comparison between the pharmacophore model and the docking results suggested that the C7 and C4' hydroxyls on the flavone skeleton were key functional groups influencing ALR2 inhibotory activity, and TYR48, VAL47, GLN49, HIS 110, and TRP111 at the active site of ALR2 were the key residues for the binding. |
| 英文摘要 | A three-dimensional pharmacophore model was generated for aldose reductase (ALR2) inhibitors with flavonoid skeleton, using the software Catalyst. Specially customized features of hydrogen-bond acceptor and donor were used in this study, which perform better than the default features of Catalyst. The hypothesis model was scored based on the cost of the hypothesis from the null hypothesis. The final selected pharmacophore model had three features; one hydrogen bond acceptor and two donors. Six flavonoid compounds were used to dock into ALR2 active site, using InsightII/Affinity. Comparison between the pharmacophore model and the docking results suggested that the C7 and C4' hydroxyls on the flavone skeleton were key functional groups influencing ALR2 inhibotory activity, and TYR48, VAL47, GLN49, HIS 110, and TRP111 at the active site of ALR2 were the key residues for the binding. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 关键词[WOS] | CHRYSANTHEMUM-INDICUM L ; NITRIC-OXIDE ; ANTIDIABETIC PRINCIPLES ; NATURAL MEDICINES ; POLYOL PATHWAY ; SESQUITERPENES ; PREVENTION ; KIKKANOLS ; FLOWERS ; RAT |
| 收录类别 | SCI |
| 原文出处 | |
| 语种 | 英语 |
| WOS记录号 | WOS:000248331200018 |
| 公开日期 | 2013-10-15 |
| 版本 | 出版稿 |
| 源URL | [http://ir.ipe.ac.cn/handle/122111/3389]  |
| 专题 | 过程工程研究所_研究所（批量导入） |
| 作者单位 | 1.Chinese Acad Sci, Inst Proc Engn, State Key Lab Biochem Engn, Beijing 100080, Peoples R China 2.Grad Univ, Chinese Acad Sci, Beijing 100049, Peoples R China 3.Neo Trident Technol Ltd, Ctr Technol, Beijing 100080, Peoples R China |
| 推荐引用方式 GB/T 7714 | Liu Hai-Bo,Wang Zhan-Li,Qiao Ying-Xin,et al. Flavonoids with aldose reductase inhibiting activity: Pharmacophore modeling and implications for mechanism[J]. ACTA PHYSICO-CHIMICA SINICA,2007,23(7):1059-1064. |
| APA | Liu Hai-Bo,Wang Zhan-Li,Qiao Ying-Xin,&Zhou Jia-Ju.(2007).Flavonoids with aldose reductase inhibiting activity: Pharmacophore modeling and implications for mechanism.ACTA PHYSICO-CHIMICA SINICA,23(7),1059-1064. |
| MLA | Liu Hai-Bo,et al."Flavonoids with aldose reductase inhibiting activity: Pharmacophore modeling and implications for mechanism".ACTA PHYSICO-CHIMICA SINICA 23.7(2007):1059-1064. |
入库方式： OAI收割
来源：过程工程研究所
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