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乙酰胆碱酯酶抑制剂的筛选与合理优化设计 被引量：1

Screening and Optimization Design the Acetylcholinesterase Inhibitors
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摘要 利用相似性搜索和分子对接技术,从中药数据库中筛选出分子3935,得到3935与乙酰胆碱酯酶的最佳复合物结构.依据生物电子等排体原理和改变同系物系差的方法,设计了21个新分子,得到了最佳设计方案.根据计算结果,分析该中药分子的改造规律,以上信息将有助于设计新的或优化已有的乙酰胆碱酯酶抑制剂. The similarity search and molecular docking are used to search the Traditional Chinese Medicines Database.A new molecule 3935 is screened.The best complex structure of 3935 and Acetylcholinesterase are computed.Based on the information,bioisosteric replacement and homologue methods are applied,total amount of twenty-one novel compounds are designed.Some rules have been obtained from the results,which are important for designing new inhibitors and optimization design the current Acetylecholinestemse inhibitors.
作者 郑会勤 魏冬青
机构地区 河南教育学院化学系 上海交通大学生命科学技术学院
出处 《河南师范大学学报（自然科学版）》 CAS CSCD 北大核心 2011年第1期127-130,共4页 Journal of Henan Normal University(Natural Science Edition)
基金 国家自然科学基金(30870476)
关键词 相似性搜索 对接 抑制剂 乙酰胆碱酯酶 similarity search docking inhibitor Acetylcholinesterase
分类号 O641.3 [理学—物理化学]
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参考文献9

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二级参考文献7

共引文献6

同被引文献14

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河南师范大学学报（自然科学版）
2011年 第1期

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