3D-QSAR studies on diacylurea derivatives containing furan moiety

作者：Cui Zi Ning; Zhang Li; Huang Juan; Li Ying; Ling Yun; Yang Xin Ling^*

来源：Acta Chimica Sinica, 2008, 66(12): 1417-1423.

• insect growth regulator
• diacylurea
• furan
• comparative molecular field analysis (CoMFA)
• comparative molecular similarity index analysis (CoMSIA)
• lavicidal activity

Comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) were applied to the study of the three-dimensional quantitative structure-activity relationship (3D-QSAR) on 27 novel diacylurea derivatives containing a furan moiety. For the CoMFA study, variation of grid spacing was used during the optimization of the CoMFA model. For the CoMSIA study, the influence of the combination of different field types was evaluated and the best combination was considered to be of steric and H-bonding donor fields. Variation of the grid spacing and attenuation factor was studied to get the, best CoMSIA model. A reasonable model with strong predictive ability was obtained from the investigation of CoMFA and CoMSIA models, which had non-cross validated coefficient r(2) of 0.828 and 0.841 respectively. The 3D contour maps by the CoMFA and CoMSIA provided smooth and interpretable explanation of the structure-insecticidal activity relationship for the compounds. The analysis of the 3D contour maps will lead to insight into the further structural optimization.

• 出版日期2008-6-28
• 单位中国农业大学