沙雷氏菌，心肌细胞保护活性和沙雷氏菌素及其有效衍生物的三维定量构效关系研究。
SAR, cardiac myocytes protection activity and 3D-QSAR studies of salubrinal and its potent derivatives.
机构信息
Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education, School of Pharmaceutical Engineering, Shenyang Pharmaceutical University, Shenyang 110016, China.
出版信息
Curr Med Chem. 2012;19(35):6072-9.
Salubrinal is a selective inhibitor of endoplasmic reticulum (ER) stress and affords remarkable protection to cardiomyocytes. By studying the structure-activity relationship (SAR) of salubrinal, it was found that modification of the quinoline ring terminus and thiourea unit could confer the compound PP1-24 with markedly enhanced cardioprotective activity (EC50 ≤ 0.3 μM) that is 50-fold more potent than salubrinal. Comparative molecular field analysis (CoMFA) was performed using the obtained biological data and resulted in a statistically significant CoMFA model with high predictive power (q2 = 0.741, r2 = 0.991).
沙利度胺是内质网（ER）应激的选择性抑制剂，能为心肌细胞提供显著的保护作用。通过研究沙利度胺的结构-活性关系（SAR），发现对喹啉环末端和硫脲单元进行修饰可以使化合物 PP1-24 具有显著增强的心脏保护活性（EC50≤0.3μM），比沙利度胺强 50 倍。使用获得的生物学数据进行比较分子场分析（CoMFA），得到了一个具有高预测能力的统计学上显著的 CoMFA 模型（q2=0.741，r2=0.991）。
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