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Citation: Song Yu, Ren Cong, Yang Penzhen, Li Yumei, Shi Liying, Cao Hongyu, Yu Dayong. Three-Dimensional Quantitative Structure-Activity Relationship on Phenylpropionic Acid Agonists of GPR40 Receptor[J]. Chemistry, ;2019, 82(5): 446-451. shu

Three-Dimensional Quantitative Structure-Activity Relationship on Phenylpropionic Acid Agonists of GPR40 Receptor

School of Life Science and Technology, Dalian University, Dalian 116622

Corresponding author: Yu Dayong, yudayong@dlu.edu.cn
Received Date: 27 September 2018
Accepted Date: 28 December 2018

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Phenylpropionic acid compounds are potential bioactive drugs for G protein coupled receptor 40 (GPR40). Based on the comparative molecular force field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA), the 3D-QSAR models of 40 known active GPR40 receptor phenylpropionic acid agonists were established, respectively. This experiment investigated the 3D-QSAR between this type of agonist and their biological activity. The cross-validation coefficients (q²) of the CoMFA model and CoMSIA model are 0.527 and 0.500, and the fitting verification coefficients (r²) are 0.901 and 0.860. The predicted values of two models are basically consistent with the experimental values, and both models have good predictive ability. Furthermore, according to the information provided by models of the stereo field, electrostatic field, hydrophobic field, hydrogen bond donor field and hydrogen bond acceptor site, the drug design ideas for optimizing the structure of the inhibitor are proposed, and provide a theoretical basis for guiding the design of higher activity GPR40 agonists and the prediction of agonistic activity of new GRR40 molecules.
- GPR40,
- Phenylpropionic acid compounds,
- Three-dimensional quantitative structure-activity relationship
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