| 亲电酮类HDAC抑制剂的3D-QSAR和分子对接研究 |
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| 引用本文： | 赵彩红,相玉红,张卓勇.亲电酮类HDAC抑制剂的3D-QSAR和分子对接研究[J].化学研究与应用,2011,23(7):814-820. |
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| 作者姓名： | 赵彩红 相玉红 张卓勇 |
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| 作者单位： | 首都师范大学化学系,北京,100048 |
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| 基金项目： | 北京市优秀人才项目(20081D0501600194)资助; 北京市属高等学校人才强教计划资助项目(PHR20100718)资助 |
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| 摘 要： | 组蛋白去乙酰化酶抑制剂(histone deacetylase inhibitor,HDACi)是近年来治疗癌症的重要靶向药物,其中羟氨酸类,苯甲酰胺类多种药物已进入临床试验阶段,但对于亲电酮类HDACi还有待于进一步研究,本研究应用比较分子力场分析法(comparative molecular field analy...
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| 关 键 词： | 组蛋白去乙酰化酶抑制剂 比较分子力场分析法 比较分子相似性指数法 分子对接 |
3D-QSAR and surflex-dock study of electrophilic ketones histone deacetylase inhibitors |
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| ZHAO Cai-hong,XIANG Yu-hong,ZHANG Zhuo-yong.3D-QSAR and surflex-dock study of electrophilic ketones histone deacetylase inhibitors[J].Chemical Research and Application,2011,23(7):814-820. |
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| Authors: | ZHAO Cai-hong XIANG Yu-hong ZHANG Zhuo-yong |
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| Affiliation: | ZHAO Cai-hong,XIANG Yu-hong,ZHANG Zhuo-yong(Department of Chemistry,Capital Normal University,Beijing 100048,China) |
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| Abstract: | Histone deacetylases(HDACI) are important targets for cancer treatment.Multiple drugs of hydroxyl acid and benzamide have entered clinical trials,but the research of electrophilic ketones was still limited.To study the relationship between the bioactivity and structure of electrophilic ketones HDACi,a 3D-QSAR(three dimensional Quantitative Structure Activity Relationship) model was established using comparative molecular field analysis(CoMFA) and comparative similarity indices analysis(CoMSIA) methods.The c... |
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| Keywords: | HDAC CoMFA CoMSIA surflex-dock |
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