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学科主题: 药学
题名:
Studies on log P, retention time and QSAR of 2-substituted phenylnitronyl nitroxides as free radical scavengers
作者: Zhao, Ming; Li, Zheng; Wu, Yihui; Tang, Yu-Rong; Wang, Chao; Zhang, Ziding; Peng, Shiqi
关键词: nitronyl nitroxide derivatives ; free radical scavenger ; log P ; log K ; QSAR ; molecular descriptors
刊名: EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
发表日期: 2007-07-01
DOI: 10.1016/j.ejmech.2006.12.027
卷: 42, 期:7, 页:955-965
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology
类目[WOS]: Chemistry, Medicinal
研究领域[WOS]: Pharmacology & Pharmacy
关键词[WOS]: NITRONYL NITROXIDES ; SUBSTITUENT CONSTANTS ; TOPOLOGICAL INDEXES ; OXIDATIVE STRESS ; DISEASE ; CANCER ; DESIGN
英文摘要:

As reported in our previous paper [Y Wu, L. Bi, W. Bi, Z. Li, M. Zhao, C. Wang, J. Ju, S. Peng, Bioorg. Med. Chem. 14 (2006) 5711-5720.], a series of novel 2-substituted nitronyl nitroxides were synthesized and characterized to show enhanced free radical scavenger properties. Here, the log P values and retention time (alternatively represented as log K) of these 20 compounds were determined by the shake-flask method and HPLC analysis, respectively. We found that the prediction of log P directly from the measured log K value can result in a high accuracy, thus the detertnination of time-consuming log P can be replaced by the simple HPLC analysis. Using the conventional Hansch method, the QSAR equations of these nitronyl nitroxides were established to predict their capability of trapping free radicals such as center dot NO, center dot H2O2, and center dot OH. Although the overall predictive accuracy is reasonable, it was found that the log P values for the compounds are not significantly related to their capability of trapping free radicals. Moreover, an improved QSAR analysis was performed by choosing new molecular descriptors generated from e-dragon server. The increased predictive accuracy suggests that these new QSAR models have practical application in screening new potential scavengers from the derivatives of 2-substituted phenylnitronyl nitroxides. (c) 2007 Elsevier Masson SAS. All rights reserved.

语种: 英语
WOS记录号: WOS:000247992100008
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.bjmu.edu.cn/handle/400002259/60209
Appears in Collections:北京大学药学院_期刊论文

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作者单位: 1.China Agr Univ, Coll Biol Sci, Beijing 100094, Peoples R China
2.Capital Med Univ, Coll Pharmaceut Sci, Beijing 100069, Peoples R China
3.Peking Univ, Coll Pharmaceut Sci, Beijing 100083, Peoples R China

Recommended Citation:
Zhao, Ming,Li, Zheng,Wu, Yihui,et al. Studies on log P, retention time and QSAR of 2-substituted phenylnitronyl nitroxides as free radical scavengers[J]. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY,2007,42(7):955-965.
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