| 3,5-二芳基-s-三氮唑类化合物终止妊娠活性的QSAR研究 |
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| 引用本文： | 商志才,俞庆森,方瑞英.3,5-二芳基-s-三氮唑类化合物终止妊娠活性的QSAR研究[J].计算机与应用化学,1999,16(4):275-279. |
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| 作者姓名： | 商志才 俞庆森 方瑞英 |
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| 作者单位： | 1. 浙江大学化学系,杭州,310027
2. 浙江大学药学院,杭州,310006 |
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| 基金项目： | 浙江省科技计划资助项目 |
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| 摘 要： | 对３，５－二芳基－ｓ－三氮唑类化合物的终止妊娠活性进行了量子化学和ＢＰ人工神经网络研究。结果表明，疏水键和电荷转移复合作用等是影响这类化合物终止妊娠活性的主要因素。以分子ｖａｎ ｄｅｒ Ｗａａｌｓ体积，偶极矩，ＥＨＯＭＯ，三氯唑环上氮的原子电荷，ＥＬＵＭＯ，疏水常数作为输入参数建立的ＢＰ网络综合了输运，代谢对活性的影响，并给出了满意的预测结果。
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| 关 键 词： | 定量构效关系 终止妊娠活性 5-二芳基-s-三氮唑类化合物 |
QSAR STUDY ABOUT PREGNANCY-TERMINATING ACTIVITY OF 3,5-DIARYL-s-TRIAZOLES |
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| SHANG Zhi-Cai,YU Qing-Sen,FANG Rui-Ying.QSAR STUDY ABOUT PREGNANCY-TERMINATING ACTIVITY OF 3,5-DIARYL-s-TRIAZOLES[J].Computers and Applied Chemistry,1999,16(4):275-279. |
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| Authors: | SHANG Zhi-Cai YU Qing-Sen FANG Rui-Ying |
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| Abstract: | AM1 and BP artificial neural network were employed to study the pregnancy\|terminating activity of 3,5-diaryl\|s\|triazoles. They suggested that the hydrophobic bond and the charge\|transfer complex were primary factor influenced activity. Van der Waals Volume, dipole moment, E HOMO , E LUMO , charge of N atom in the triazole, logP were used to construct BP network, which predicted the activity with satisfactory results. |
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| Keywords: | 3 |
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