In Silico Analysis and Experimental Validation of Active Compounds from Cichorium intybus L. Ameliorating Liver Injury

This study aimed at investigating the possible mechanisms of hepatic protective activity of Cichorium intybus L. (chicory) in acute liver injury. Pathological observation, reactive oxygen species (ROS) detection and measurements of biochemical indexes on mouse models proved hepatic protective effect of Cichorium intybus L. Identification of active compounds in Cichorium intybus L. was executed through several methods including ultra performance liquid chromatography/time of flight mass spectrometry (UPLC-TOF-MS). Similarity ensemble approach (SEA) docking, molecular modeling, molecular docking, and molecular dynamics (MD) simulation were applied in this study to explore possible mechanisms of the hepato-protective potential of Cichorium intybus L. We then analyzed the chemical composition of Cichorium intybus L., and found their key targets. Furthermore, in vitro cytological examination and western blot were used for validating the efficacy of the selected compounds. In silico analysis and western blot together demonstrated that selected compound 10 in Cichorium intybus L. targeted Akt-1 in hepatocytes. Besides, compound 13 targeted both caspase-1 and Akt-1. These small compounds may ameliorate liver injury by acting on their targets, which are related to apoptosis or autophagy. The conclusions above may shed light on the complex molecular mechanisms of Cichorium intybus L. acting on hepatocytes and ameliorating liver injury.     

基于分形插值的改进趋势面拟合法在地面沉降中的应用

针对区域地面沉降监测点数量有限、分布不均的情况,一般采用空间插值的手段建立表面拟合模型来解决。基于分形插值,采用随机选择迭代函数的思想对传统的趋势面拟合法作出改进,改进后拟合优度系数提高0.03,达到0.995,且改进前后的拟合结果符合显著性检验的要求。实验结果表明:改进前后趋势面拟合法拟合结果满足地面沉降监测的精度要求,改进后方法的拟合优度更高,对现实地面沉降量变化的描绘更加真实,可为沉降灾害评价工作提供更准确的依据。