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分子对接结合比较分子相似性指数分析用于雌激素类化合物活性预测和分子机理研究
  • ISSN号：0023-074X
  • 期刊名称：《科学通报》
  • 时间：0
  • 分类：Q945.11[生物学—植物学] TQ450.11[化学工程—农药化工]
  • 作者机构：[1]污染控制与资源化国家重点实验室、南京大学环境学院,南京210093, [2]南京医科大学药学院,南京210029
  • 相关基金：国家自然科学基金（批准号：20507008）、国家自然科学基金重点项目（批准号：20737001）和国家重点基础研究发展计划（批准号：2003CB415002）资助
作者： 杨旭曙[1,2], 王晓栋[1], 季力[1], 李荣[1], 孙成[1], 王连生[1]
关键词： 雌激素类化合物, 受体结构, 分子对接, 比较分子相似性指数分析(COMSIA), 定量结构与活性相关(QSAR)
中文摘要：

雌激素类化合物通过干扰人和野生动物正常内分泌的功能，对人和野生动物的健康产生严重的负面影响．对雌激素类化合物雌激素活性的分子机理和活性预测一直受到广泛的关注．以44个结构差异较大的化合物为研究对象，发展了基于雌激素受体（旺亚型）结构的比较分子相似性指数分析方法（COMSIA），研究雌激素类化合物结构与活性的关系，对雌激素化合物活性进行预测，建立了相关性显著、预测能力强的定量模型（R^2=0．965，Q^2LOO=0．599，R^2pred=0．825）．并且阐明了影响化合物雌激素活性的分子结构特征，揭示了受体结合腔中起关键作用的氨基酸残基以及这些氨基酸残基与配体化合物作用的具体方式．

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期刊信息
  • 《科学通报》
  • 北大核心期刊（2011版）
  • 主管单位:中国科学院
  • 主办单位:中国科学院
  • 主编：周光召
  • 地址：北京东黄城根北街16号
  • 邮编：100717
  • 邮箱：csb@scichina.org
  • 电话：010-64036120 64012686
  • 国际标准刊号：ISSN：0023-074X
  • 国内统一刊号：ISSN：11-1784/N
  • 邮发代号:80-213
  • 获奖情况:
  • 首届国家期刊奖,中国期刊方阵“双高”期刊,第三届中国出版政府奖
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  • 被引量:81792