Citation: Jian-Bo TONG, Xu CAO. 3D-QSAR Studies on the Imidazopyrimidine Derivatives[J]. Chinese Journal of Structural Chemistry, ;2020, 39(11): 1985-1989. doi: 10.14102/j.cnki.0254–5861.2011–2696 shu

3D-QSAR Studies on the Imidazopyrimidine Derivatives

Jian-Bo TONG ^, ,
Xu CAO

Shaanxi Key Laboratory of Chemical Additives for Industry, Shaanxi University of Science and Technology, Xi'an 710021, China

Corresponding author: Jian-Bo TONG, jianbotong@aliyun.com
Received Date: 11 December 2019
Accepted Date: 14 February 2020

Fund Project: the National Natural Science Foundation of China 21475081Natural Science Foundation of Shaanxi Province 2015JM2057

Figures(4)

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.
- 3D-QSAR,
- comparative molecular force field analysis,
- molecular design
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