Citation: Hui FENG, Chang-Jun FENG, Jing-Pei CAO. Study on the Biological Activity of 3-Aroyl-5-substituted Thiophene Derivatives Based on the CoMFA Method[J]. Chinese Journal of Structural Chemistry, ;2020, 39(11): 1978-1984. doi: 10.14102/j.cnki.0254–5861.2011–2703 shu

Study on the Biological Activity of 3-Aroyl-5-substituted Thiophene Derivatives Based on the CoMFA Method

Hui FENG ^{a, b} ,
Chang-Jun FENG ^b ,
Jing-Pei CAO ^a,,

a.
Key Laboratory of Coal Processing and Efﬁcient Utilization (Ministry of Education), Xuzhou 221116, China
b.
School of Chemistry & Chemical Engineering, Xuzhou University of Technology, Xuzhou 221018, China

Corresponding author: Jing-Pei CAO, caojingpei@cumt.edu.cn
Received Date: 17 December 2019
Accepted Date: 17 February 2020

Fund Project: the National Natural Science Foundation of China 21676292the National Natural Science Foundation of China 21075138special fund of State Key Laboratory of Structure Chemistry 2016028

Figures(3)

A three-dimensional quantitative structure-activity relationship (3D-QSAR) study was conducted to analyze the A1AR density (B_max) of 56 3-aroyl-5-substituted thiophene derivatives (ASTDs) in human A1 Chinese hamster ovary (hA1CHO) membranes by the comparative molecular field analysis (CoMFA) method. A training set of 45 compounds was used to establish the predictive model, which was verified by the test set of 17 compounds containing template molecule and 5 newly designed molecules. The cross-validation (R_cv²) and non-cross-validation (R²) coefficients of the training set were 0.655 and 0.959, respectively. The model was used to predict the activities of the compounds of the training and test sets, and the results indicated that the models had strong stability and good prediction ability. According to model analysis, the contribution of steric and electrostatic fields was 51.4% and 48.6%, respectively. Based on the 3D contour maps, five excellent ASTDs agonists were designed, which need to be further verified by biomedical experiments.
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