Quantum Chemical Research on Biological Activities of Aroyl Ureas

Chin. J. Org. Chem. ›› 2005, Vol. 25 ›› Issue (04): 454-457. Previous Articles Next Articles

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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 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

Abstract

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

Cite this article

ZHAO Xin-Yun^1,2,WANG Zi-Yun³,WANG Yan-Gang*^,1
CHEN Chuan-Bing,SONG Xin-Jian. Quantum Chemical Research on Biological Activities of Aroyl Ureas[J]. Chin. J. Org. Chem., 2005, 25(04): 454-457.

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芳甲酰基脲生物活性的量子化学研究

Quantum Chemical Research on Biological Activities of Aroyl Ureas

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