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Citation: Wang Liu, Yu Dayong, Song Yu, Cao Hongyu, Shi Liying. Three-Dimensional Quantitative Structure-Activity Relationship of STAT3 Cycloalkanethiophene Derivatives Inhibitors[J]. Chemistry, ;2020, 83(8): 741-746. shu

Three-Dimensional Quantitative Structure-Activity Relationship of STAT3 Cycloalkanethiophene Derivatives Inhibitors

School of Life Sciences and Technology, Dalian University, Dalian, 116622

Corresponding author: Shi Liying, shiliying@dlu.edu.cn
Received Date: 11 January 2020
Accepted Date: 30 April 2020

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This paper studies the relationship between the chemical structure and biological activity of STAT3 inhibitors. The methods of comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) in 3D-QSAR were used to establish a 3D-QSAR model for 52 kinds of STAT3 inhibitors, which clarified the relationship between chemical structure of the inhibitor and its biological activity. The cross validation coefficient of the constructed CoMFA model is 0.548, the non-cross validation coefficient is 0.754, the standard deviation is 0.278, and the significant coefficient is 58.297. The cross validation coefficient of the constructed CoMSIA model is 0.892, the non-cross validation coefficient is 0.597, the standard deviation is 0.192, and the significant coefficient is 57.794. The results showed that the CoMFA and CoMSIA models have good stability and predictive ability, the relevant field information provided by the potential maps such as the 3D-QSAR model has guiding significance for the design of new STAT3 inhibitors.
- STAT3 inhibitors,
- 3D-QSAR,
- CoMFA,
- CoMSIA
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