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基于中药数据库的α7型尼古丁乙酰胆碱受体抑制剂的虚拟筛选 被引量：1

Virtual Screening α7 Nicotinic Acetylcholine Receptor Inhibitors Based on TCMD
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摘要 研究了DMXB-A与α7型尼古丁乙酰胆碱受体(α7 nAchR,这里指α7二聚体)的结合模型,并以DMXBA为模板化合物,采用相似性搜索从中药数据库中筛选出19个中药分子,运用分子对接技术,研究了19个中药分子与α7型尼古丁乙酰胆碱受体的结合模式,最终筛选出一个最佳的分子Mol7235,并进一步研究了该分子与α7二聚体的活性口袋的非键作用和分子表面匹配情况. The binding model DMXB-A with α7 nicotinic acetylcholine receptors （α7 nAchR, α7 dimer） was investigated, and DMXB-A was used as a template molecule, 19 small molecules were filtered out by similarity search in TCMD. Furthermore, the binding modes of the 19 molecules and α7 dimmer were explored by molecular docking technology, respectively. In addition, the non-key roles and the molecular surfaces of complex Mo17235 and α7 dimer were further studied.
作者 郑会勤 涂亚玺
机构地区 河南教育学院化学与环境学院 河南省第二实验中学
出处 《河南教育学院学报（自然科学版）》 2014年第2期1-5,共5页 Journal of Henan Institute of Education(Natural Science Edition)
基金 河南省科技计划项目(142102310258) 河南省教育厅科学技术重点研究项目(14A150044)
关键词 分子对接 α7尼古丁乙酰胆碱受体 抑制剂 氢键 中药数据库 虚拟筛选 molecular docking α7 nAchR inhibitor hydrogen bond TCMD virtual screening
分类号 O641 [理学—物理化学]
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参考文献15

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河南教育学院学报（自然科学版）
2014年 第2期

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