Combining docking and comparative molecular similarity indices analysis （COMSIA） to predict estrogen activity and probe molecular mechanisms of estrogen activity for estrogen compounds

Estrogen compounds are suspected of disrupting endocrine functions by mimicking natural hormones, and such compounds may pose a serious threat to the health of humans and wildlife. Close attention has been paid to the prediction and molecular mechanisms of estrogen activity for estrogen com- pounds. In this article, estrogen receptor a subtype （ERa） -based comparative molecular similarity indices analysis （COMSIA） was performed on 44 estrogen compounds with structural diversity to find out the structural relationship with the activity and to predict the activity. The model with the significant correlation and the best predictive power （R^2= 0.965, Q^2 LOO： 0.599, R^2 pred ： 0.825） was achieved. The COMSIA and docking results revealed the structural features for estrogen activity and key amino acid residues in binding pocket, and provided an insight into the interaction between the ligands and these amino acid residues.     

逍遥散治疗原发性痛经的疗效评价及内分泌调节机制

 原发性痛经（PD）是育龄期女性最常见的妇科疾病。以PD患者为研究对象，通过比较治疗前后女性激素水平和子宫形态学的改变，旨在明确逍遥散对PD患者内分泌水平的影响及其治疗机制。利用彩色多普勒技术测量治疗前后的子宫形态学参数，检测血清雌二醇（E2）、孕酮（P）等血清激素指标，疗效指标包括疼痛视觉模拟评分（VAS）和Cox痛经症状量表（CMSS）。结果显示，患者治疗后的血清E2水平、子宫前后径与内膜厚度、VAS、CMSS较治疗前显著降低，而血清P水平较治疗前显著提高，血清E2与子宫前后径之间呈正相关，血清P与内膜厚度之间呈负相关，血清P、E2与VAS、CMSS之间存在相关性；说明逍遥散对PD的疗效确切，其可通过调节E2、P水平降低PD患者的子宫前后径及内膜厚度、改善痛经症状及持续时间。