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有机化学
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有机化学 ›› 2005, Vol. 25 ›› Issue (04): 454-457. 上一篇    下一篇

研究简报

芳甲酰基脲生物活性的量子化学研究

赵新筠1,2，王子云3，汪焱钢*,1，陈传兵1，宋新建1   

  1. (1 华中师范大学化学学院 武汉 430079)
    (2 南阳师范学院化学系 南阳473000)
    (3 周口师范学院化学系 周口 466000)
  • 收稿日期:2004-06-10 修回日期:2004-11-02 发布日期:2005-03-30
  • 通讯作者: 汪焱钢

Quantum Chemical Research on Biological Activities of Aroyl Ureas

ZHAO Xin-Yun1,2,WANG Zi-Yun3,WANG Yan-Gang*,1
CHEN Chuan-Bing1,SONG Xin-Jian1   

  1. (1 College of Chemistry, Central China Normal University, Wuhan 430079)
    (2 Department of Chemistry, Nanyang Normal University, Nanyang 473000)
    (3 Department of Chemistry, Zhoukou Normal University, Zhoukou 466000)
  • Received:2004-06-10 Revised:2004-11-02 Published:2005-03-30
  • Contact: WANG Yan-Gang

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1209

被引次数

3

采用密度泛函(DFT)的方法对12个芳甲酰基脲类化合物进行了量子化学计算, 随后讨论了影响化合物生物活性的可能因素. 结果表明, 芳环3, 4, 5号碳原子对HOMO轨道的贡献和芳环上3, 4, 5号碳原子的所带的电荷之和芳环与杂环间的二面角对化合物的活性影响最为重要.

关键词: 芳甲酰基脲, 密度泛函理论, 分子轨道, 二面角, 原子净电荷

Twelve aroyl urea compounds have been studied using density functional theory method. Possible factors that may account for the biological activities of these compounds were investigated. Calculation results reveal that the dihedrals formed by the aromatic ring and heterocyclic plane, contributions of carbon atoms labeled as 3, 4 and 5 in the aromatic ring to HOMO orbital, and the sum of net atomic charges born by these atoms may be significant to the biological activities of these compounds.

Key words: density functional theory, aroyl urea, molecular orbital, dihedral, net atomic charge