3<em>D</em>-QSAR Studies on the Imidazopyrimidine Derivatives

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摘要 Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular alignment, as well as the establishment of corresponding 3D-QSAR model. The model established by this method has good ability to predict such compounds. For CoMFA model, the cross-validated q2 and non-cross-validated r2 values are 0.665 and 0.872, respectively. The best q2 value for CoMSIA model is 0.632 and r2 value is 0.923. Using this information and the three-dimensional equipotential map for molecular design can theoretically obtain some new antibacterial drugs with higher activity. There are two newly designed molecules with activity values of 7.921 and 7.872, which are higher than that of the template molecule No. 12 with an activity value of 7.850, and the QSAR research results can provide a theoretical reference for the synthesis of new drugs.

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	仝建波
	曹旭

关键词 ： 3D-QSAR, comparative molecular force field analysis, molecular design

Abstract：Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) for imidazopyrimidine derivatives were performed to get the molecular active conformation selection, molecular alignment, as well as the establishment of corresponding 3D-QSAR model. The model established by this method has good ability to predict such compounds. For CoMFA model, the cross-validated q2 and non-cross-validated r2 values are 0.665 and 0.872, respectively. The best q2 value for CoMSIA model is 0.632 and r2 value is 0.923. Using this information and the three-dimensional equipotential map for molecular design can theoretically obtain some new antibacterial drugs with higher activity. There are two newly designed molecules with activity values of 7.921 and 7.872, which are higher than that of the template molecule No. 12 with an activity value of 7.850, and the QSAR research results can provide a theoretical reference for the synthesis of new drugs.

Key words： 3D-QSAR comparative molecular force field analysis molecular design

收稿日期: 2019-12-11 出版日期: 2020-11-09

基金资助:Supported by the National Natural Science Foundation of China (21475081), Natural Science Foundation of Shaanxi Province (2015JM2057), and Graduate Innovation Fund of Shaanxi University of Science and Technology

通讯作者: jianbotong@aliyun.com E-mail: jianbotong@aliyun.com

引用本文:

仝建波;曹旭. 3D-QSAR Studies on the Imidazopyrimidine Derivatives[J]. 结构化学, 2020, 39(11): 1985-1989.
TONG Jian-Bo;CAO Xu. 3D-QSAR Studies on the Imidazopyrimidine Derivatives. CHINESE JOURNAL OF STRUCTURAL CHEMISTRY, 2020, 39(11): 1985-1989.

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http://manu30.magtech.com.cn/jghx/CN/ 或 http://manu30.magtech.com.cn/jghx/CN/Y2020/V39/I11/1985

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