Citation: Feng Hui, Wang Zhirong, Feng Changjun. QSAR Analysis of the Inhibition Activities of N-Acyl-thiochromenothiazol-2-amine Derivatives to Acetylcholinesterase[J]. Chemistry, ;2017, 80(2): 191-195. shu

QSAR Analysis of the Inhibition Activities of N-Acyl-thiochromenothiazol-2-amine Derivatives to Acetylcholinesterase

1.
School of Chemistry & Chemical Engineering, Xuzhou Institute of Technology, Xuzhou 221111
2.
Department of Cardiology, the Affiliated Hospital of Xuzhou Medical University, Xuzhou, 221002

Corresponding author: Feng Changjun, fengcjxznu@jsnu.edu.cn
Received Date: 15 June 2016
Accepted Date: 6 August 2016

Figures(2)

The molecular electronegativity distance vector (m_t) was used to describe the chemical structures of 20 kinds of N-acyl-thiochromenothiazol-2-amine derivatives. The optimal variable subset regression method was adopted to establish the three element model between inhibition activities of above molecules to acetylcholinesterase of electric eel and m_t. The correlation coefficients (R²) and leave-one-out (LOO) cross validation R_cv² of the optimal three-parameter QSAR models were 0.936 and 0.850 for pM model, respectively. The QSAR model has both favorable robustness and good prediction capability by R², R_adj², F, R_cv², V_IF, A_IC, F_IT tests. The possible mechanism for the inhibition of acetylcholinesterase has been proposed according to the model. On the basis of the model analysis, hydrogen bond plays a primary and positive role, however, hydrophobicity plays the secondary and negative one.
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