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).
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