基于分子对接技术虚拟筛选菊苣与肠道CNT2结合的化学成分研究  

Virtual screening for components in Chicory combined with CNT2 target based on molecular docking

作　　者：周月[1] 张冰[1] 林志健[1] 张晓朦[1] 李凡[1] 王海鸽[1] 王雪洁[1] 

机构地区：[1]北京中医药大学中药学院,北京100029

出　　处：《中国中药杂志》2016年第21期3962-3967,共6页China Journal of Chinese Materia Medica

基　　金：国家自然科学基金项目(81403152);教育部高等学校博士学科点专项科研基金项目(20130013120001);北京中医药大学研究生专项自主课题(2016-jxs-301)

摘　　要：利用分子对接技术虚拟筛选菊苣与肠道浓度型核苷转运蛋白2(CNT2)结合的化学成分,为探讨菊苣干预嘌呤核苷吸收的降尿酸作用机制研究提供理论依据。采用同源建模手段构建人CNT2三维结构模型,采用Vina软件虚拟筛选菊苣小分子化合物作用于CNT2的化学成分。以CNT2抑制剂7,8,3'-三羟基黄酮的打分为阈值,筛选出23个打分高于阳性抑制剂的菊苣化学成分。其中打分靠前的菊苣化合物是菊苣降尿酸作用的重要化合物,其能否通过抑制CNT2活性干预肠道嘌呤核苷的吸收降低体内尿酸水平有待生物学实验进一步探讨。CNT2可能是菊苣降尿酸的效用靶点,为指导实验研究菊苣干预嘌呤核苷吸收降尿酸研究提供向导。To virtual screen the compound of Chicory combined with the concentrative nucleoside transporter 2（ CNT2） in molecular docking technology. The homology model of h CNT2 was produced,and then the Vina software was employed to virtual screen the Chicory compound combined with CNT2. Compared with 7,8,3＇-trihydroxyflavone,a CNT2 inhibitors,23 score higher chicory compounds were hit. Meanwhile,the ten top compounds have been revealed that play important role in decrease the uric level. The bioactivity to CNT2 needs to be investigatedin experiment. CNT2 may be a potential target of chicory,which decreases the absorption of purine nucleoside in intestinal tract.

关 键 词：同源建模 富集型核苷转运蛋白2 菊苣 虚拟筛选 高尿酸血症 

分 类 号：R284[医药卫生—中药学]