Citation: Yue Wei, He Hongmei, Feng Changjun. QSAR Models for the Inhibitory Enzyme Activities of Triazinyl-Oxadiazolyl-Pyrazole Derivatives[J]. Chemistry, ;2018, 81(7): 636-640. shu

QSAR Models for the Inhibitory Enzyme Activities of Triazinyl-Oxadiazolyl-Pyrazole Derivatives

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

Corresponding author: Feng Changjun, fengcjxznu@jsnu.edu.cn
Received Date: 7 February 2018
Accepted Date: 14 April 2018

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Based on topological chemical theory, electrotopological state indice(M_k) of atom type were used to describe the chemical microenvionment of 18 triazinyl-oxadiazolyl-pyrazole derivatives. The Quantitative Structure-Activity Relationship(QSAR) models for the inhibitory enzyme activities(P_t, C_d) of above compounds to protein tyrosine phosphatase 1B(PTP1B) and cell division cycle 25 phosphatase B(Cdc25B) was developed based on the M_k and leaps-and-bounds regression, respectively. The coefficient of multiple determination(R²) and cross-validated coefficient of multiple determination (R_cv²) of leave-one-out (LOO) of the optimal three variable QSAR model for P_t were 0.896, 0.830, respectively. R² and R_cv² of the optimal three variable QSAR model for C_d were 0.828, 0.688, respectively. The QSAR model has both favorable estimation stability and good prediction capability by R_cv², V_IF, F_T, A_C tests. Verified by the training set, the models have good external prediction ability. The models showed that dominant influence factors of P_t, C_d are different structural groups (-CH₃, -O-, -NH₂ and -N=in aromatic rings) as well as the same factors (-C=in aromatic rings).
1. [1]
  G K Dutta, S Guha, S Patial. Org. Electron., 2010,11(1):1-9.
2. [2]
3. [3]
4. [4]
5. [5]
6. [6]
7. [7]
  C Wang, C J Feng. Chin. J. Struct. Chem., 2017, 36(10):1720-1728.
8. [8]
9. [9]
10. [10]
11. [11]
  Z Deng, Z Lin. Environ. Sci. Technol., 2012, 46(14):7746-7754.
12. [12]
  R Qu, H Liu, M Feng et al. J. Chem. Eng. Data, 2012, 57(9):2442-2455.
13. [13]
  R Qu, J Liu, C Li et al. Water Res., 2016, 104(1):34-43.
14. [14]
  L B Kier, L H Hall. Pharm. Res., 1990, 7(8):801-807.
15. [15]
  L H Hall, L B Kier. J. Chem. Inf. Comp. Sci, 1995, 35(6):1039-1045.
16. [16]
  M H Douglas, C B Subhash., M Denise. J. Chem. Inf. Comp. Sci., 2003, 43(2):579-586.
17. [17]
  L S Urra, M P Gonza'lez, M Teijeira. Bioorg. Med. Chem., 2007, 15(10):3565-3571.
18. [18]
  L S Urra, M P Gonza'lez, M Teijeira. Bioorg. Med. Chem., 2006, 14(21):7347-7358.
19. [19]
  S Xia, Y Feng, J Cheng et al. Chin. Chem. Lett., 2014, 25(12):973-977
20. [20]
21. [21]
  D Wei, A Zhang, C Wu et al. Chemosphere, 2001, 44(6):1421-1428.
22. [22]
  P V Rajeshwar, H Corwin. Chem. Rev., 2009, 109(1):213-235.
1. [1]
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