Acta Chimica Sinica ›› 2000, Vol. 58 ›› Issue (9): 1074-1078. Previous Articles     Next Articles

Original Articles

抗小麦赤霉病类含氟农药的3D-QSAR研究

陈海峰;董喜城;谷妍;柴鸽庆;张世相;袁身刚;陈敏伯;郑崇直   

  1. 中国科学院上海有机化学研究所.上海(200032);中国科学院计算机化学开放实 验室.上海(200032)
  • 发布日期:2000-09-15

Study on anti-gibberella fluorine-containing pesticides by 3D-QSAR

Chen Haifeng;Dong Xicheng;Gu Yan;Chai Geqing;Zhang Shixiang;Yuan Shengang;Chen Minbo;Zheng Chongzhi   

  1. Shanghai Inst Organ Chem., CAS.Shanghai(200032);Lab of Comp Chem, CAS.Shanghai(200032)
  • Published:2000-09-15

Comparative molecular field analysis (CoMFA) method was applied to a set of fluorine-containing compounds to study the relationship between their structure and the anti-gibberella activity. The results show that the contributions of steric and electrostatic fields to the activity are 90.3% and 9.7%, respectively. This means that the steric influence plays a dominant role for the investigated compounds. The relation coefficient (r^2) of non-cross validation for the model established by the study is 0.991, its F value is 297.524 and the standard deviation (S) is 0.015. These values indicate that the model is significant and might have a good predictability. As a consequence, adding bulky groups in certain locations of the parent structure would raise their bioactivity. Accordingly, their predicted activities were found all higher than 0.96.

Key words: WHEAT, FUSARIUM BLIGHT OR SCAB, STRUCTURE ACTIVITY RELATIONSHIP, THREE DIMENSIONAL STRUCTURE, COMPUTER APPLICATIONS

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