STAT3环烷烃并噻吩类衍生物抑制剂的三维定量构效关系研究

本文对STAT3抑制剂的化学结构与生物活性之间的关系进行研究。采用三维定量构效关系(3D-QSAR)中的比较分子力场分析(CoMFA)和比较分子相似性指数分析(CoMSIA)方法针对52个STAT3抑制剂建立3D-QSAR模型,阐明了抑制剂化学结构与其生物活性之间的关系。所构建的CoMFA模型交叉验证系数为0.548,非交叉验证系数为0.754,标准偏差为0.278,显著系数为58.297;所构建的CoMSIA模型交叉验证系数为0.892,非交叉验证系数为0.597,标准偏差为0.192,显著系数为57.794。结果显示CoMFA和CoMSIA模型具有良好的稳定性和预测能力。3D-QSAR模型等势图提供的相关场信息对新型STAT3抑制剂的设计具有指导意义。

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

This paper studies the relationship between the chemical structure and biological activity of STAT3 inhibitors. In this experiment, the methods of comparative molecular position analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA) in 3D-QSAR were used to establish a 3D-QSAR model for 52 STAT3 inhibitors, which clarified the chemical structure of the inhibitor and its biological activity. Relationship. 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, and the standard deviation is 0.192, which is significant. The coefficient is 57.794. The results show 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.