Citation: Feng Changjun, He Hongmei, Li Jing. CoMFA Model Study on the Inhibitory Activity of Novel Triazol-ethiadiazole Derivatives on PTP1B[J]. Chemistry, ;2019, 82(10): 946-949. shu

CoMFA Model Study on the Inhibitory Activity of Novel Triazol-ethiadiazole Derivatives on PTP1B

1.
School of Chemistry&Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221018
2.
Xuzhou College of Industrial Technology, Xuzhou 221140

Received Date: 25 April 2019
Accepted Date: 26 July 2019

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Based on CoMFA method, 3D-QSAR between the molecular structures and their inhibitory activities (pM_P) of 21 novel triazol-ethiadiazole derivatives against PTP1B were established. 17 compounds in the training set were served to build the predicting model, and the test set of five compounds were used to validate the model. The coefficients of the cross-validation (R_cv²) and non cross-validation (R²) for CoMFA model established in this study were 0.432 and 0.975, respectively. The results showed that the model has strong stability and good predictability. In this model, the contributions of the steric and electrostatic fields were 59.2% and 40.8%, respectively. It is shown that the main factors affecting the inhibitory activity (pM_P) are steric hindrance and hydrophobicity of substituents, followed by hydrogen bonding and coordination of substituents. Base on the results and discussion, we also designed three novel molecules with satisfied predictions activity for the further experimental validation.
- Triazol-ethiadiazole derivative,
- PTP1B,
- Inhibitory activity,
- CoMFA,
- 3D-QSAR
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