Citation: Liu Mengmeng, Ding Xuelei, Zhou Pengpeng, Shu Mao, Lin Zhihua. Homology Modeling, Molecular Docking and 3D-QSAR Analysis of CCR2[J]. Chemistry, ;2016, 79(9): 844-851. shu

Homology Modeling, Molecular Docking and 3D-QSAR Analysis of CCR2

1.
1. School of Pharmacy and Bioengineering, Chongqing University of Technology, Chongqing 400054;
2.
2. School of Chemistry and Chemical Engineering, Chongqing University, Chongqing 400044

Corresponding author: Lin Zhihua,
Received Date: 3 March 2016
Available Online: 8 May 2016
Fund Project:

CCR2 plays an important role in aspects of inflammation, transplantation immune rejection and tumor formation. It has become a new biological treatment target. Based on using crystal structure of CCR5 as template, homologous model of CCR2 was built, then docking with small molecule inhibitors to get the optimum configuration of small molecule. The best evaluation parameters of comparative molecular field analysis (CoMFA) and comparative molecular similarity analysis (CoMSIA) models are q²=0.743, r²=0.968 and q²=0.68, r²=0.978, respectively. Through analyzing the potential diagram of 3D-QSAR models, we may safely draw the conclusion that modification on R3 groups can improve the activity of the compound. The established model has a strong ability of prediction. This paper may provide a reference for design, optimization and transformation of small molecule inhibitors CCR2.
- 3D-QSAR,
- Homology modeling,
- Molecular docking,
- CCR2
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