【作者】 王健； 王宇； 王刚； 李瑞娟； 沙宇； 赵冬梅； 李丰； 程卯生；

【Author】 WANG Jian~1,WANG Yu~1,WANG Gang~1,LI Rui-juan~1,SHA Yu~1,ZHAO Dong-mei~1,LI Feng~2,CHENG Mao-sheng~(1,*) (1.Key Laboratory of Structure-Based Drug Design & Discovery of Ministry of Education,School of Pharmaceutical Engineering,Shenyang Pharmaceutical University;Shenyang,China;2.Key Lab of Cell Biology of Ministry of Public Health of China,Department of Cell Biology;China Medical University;Shenyang,China)

【机构】 沈阳药科大学,制药工程学院,"基于靶点的药物设计与研究"教育部重点实验室； 中国医科大学基础医学院,细胞生物学卫生部重点实验室；

【摘要】 目的构建PAK4抑制剂的药效团模型。方法基于PAK4的抑制剂结构及PAK4与抑制剂相互作用模式,构建PAK4抑制剂药效团模型。结果与结论构建了PAK4抑制剂的药效团模型,可以指导抑制剂的设计,用于开发抗肿瘤药物。更多还原

【Abstract】 Aim To investigate the pharmacophore models of PAK4 inhibitors for further discovery of potent inhibitor.Method Three pharmacophore models of PAK4 were constructed based on a small set of PAK4 inhibitors,a crystal structure of PAK4 and a docked complex between PAK4 and a potent inhibitor. Results and conclusion Three pharmacophore models of PAK4 were constructed which might provide useful and reliable tools in identifying structurally diverse compounds with desired biological activity.更多还原