| 菊苣小分子化合物对黄嘌呤氧化酶抑制作用的分子对接研究 |
| |
| 引用本文： | 王雪洁,林志健,张冰,朱春胜,牛红娟,周月,聂安政,王雨.菊苣小分子化合物对黄嘌呤氧化酶抑制作用的分子对接研究[J].中国中药杂志,2015,40(19):3818-3825. |
| |
| 作者姓名： | 王雪洁 林志健 张冰 朱春胜 牛红娟 周月 聂安政 王雨 |
| |
| 作者单位： | 北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102,北京中医药大学 中药学院, 北京 100102 |
| |
| 基金项目： | 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(2015-JYB-XS101);北京中医药铁矿石学重点学科开放课题(2013-ZDXKKF-19) |
| |
| 摘 要： | 黄嘌呤氧化酶是治疗高尿酸血症药物的关键靶点,中药菊苣提取物具黄嘌呤氧化酶抑制作用,但作用机制仍未探明。该文通过检索相关文献及数据库收集菊苣已知小分子化合物建立配体库,从PDB数据库下载黄嘌呤氧化酶X-ray晶体三维结构文件,采用Autodock 4.2分子对接软件虚拟筛选出菊苣中的黄嘌呤氧化酶抑制剂。通过与原配体TEI(非布司他)相比较,筛选出70 个与靶蛋白有较好结合作用的化合物。对接结果有助于阐释降尿酸作用机制,为菊苣治疗高尿酸血症作用机制研究提供一定的参考。
|
| 关 键 词： | 分子对接 菊苣 黄嘌呤氧化酶 虚拟筛选 |
| 收稿时间： | 2015/5/16 0:00:00 |
Molecular docking analysis of xanthine oxidase inhibition by constituents of cichory |
| |
| WANG Xue-jie,LIN Zhi-jian,ZHANG Bing,ZHU Chun-sheng,NIU Hong-juan,ZHOU Yue,NIE An-zheng and WANG Yu.Molecular docking analysis of xanthine oxidase inhibition by constituents of cichory[J].China Journal of Chinese Materia Medica,2015,40(19):3818-3825. |
| |
| Authors: | WANG Xue-jie LIN Zhi-jian ZHANG Bing ZHU Chun-sheng NIU Hong-juan ZHOU Yue NIE An-zheng and WANG Yu |
| |
| Institution: | School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China,School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China,School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China,School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China,School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China,School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China,School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China and School of Chinese materia medica, Beijing University of Chinese Medicine, Beijing 100102, China |
| |
| Abstract: | Human xanthine oxidase is considered to be a target for therapy of hyperuricemia. Cichorium intybus is a Chinese plant medicine which widely used in Xinjiang against various diseases. In order to screen the inhibitors of xanthine oxidase from C. intybus and to explore main pharmacological actions of cichory a compound collection of C. intybus was built via consulting related references about chemical research on cichory. The three-dimensional crystal structure of xanthine oxidase(PDB code: 1N5X) from Protein Data Bank was downloaded. Autodock 4.2 was employed to screen the inhibitors of xanthine oxidase from cichory 70 compounds were found to possess quite low binding free energy comparing with TEI(febuxostat). C. intybus contains constituents possessing potential inhibitive activity against xanthine oxidase. It can explain the main pharmacological actions of cichory which can significantly lower the level of serum uric acid. |
| |
| Keywords: | molecular docking cichory xanthine oxidase virtual screening |
|
|
