黄芩苷联合京尼平苷治疗结直肠癌关键靶点BOP1的分子对接机制研究  

Molecular Docking Mechanism of BOP1,the Key Target of Baicalin Combined with Geniposide in the Treatment of Colorectal Cancer

作　　者：张天泽 陈静 张伟[2] 赵彧 孙付军[4] 郭红梅 邵露 张乐林[5] 林慧彬[6] 李克明[4] ZHANG Tianze;CHEN Jing;ZHANG Wei;ZHAO Yu;SUN Fujun;GUO Hongmei;SHAO Lu;ZHANG Lelin;LIN Huibin;LI Keming(School of Traditional Chinese Medicine,Beijing University of Chinese Medicine,Beijing 100029,China;Dept.of Pharmacy,Qingdao Traditional Chinese Medicine Hospital(Qingdao Hiser Hospital),Shandong Qingdao 266033,China;Dept.of Proctology,Qingdao Traditional Chinese Medicine Hospital(Qingdao Hiser Hospital),Shandong Qingdao 266033,China;Institute of Chinese Materia Medica Pharmacology,Shandong Academy of Traditional Chinese Medicine,Jinan 250014,China;Institute of Traditional Chinese Medicine,Shandong Academy of Traditional Chinese Medicine,Jinan 250014,China;Institute of Traditional Chinese Medicine Resources,Shandong Academy of Traditional Chinese Medicine,Jinan 250014,China)

机构地区：[1]北京中医药大学中医学院,北京100029 [2]青岛市中医医院(青岛市海慈医院)药剂科,山东青岛266033 [3]青岛市中医医院(青岛市海慈医院)肛肠科,山东青岛266033 [4]山东省中医药研究院中药药理研究所,济南250014 [5]山东省中医药研究院中药炮制研究所,济南250014 [6]山东省中医药研究院中药资源研究所,济南250014

出　　处：《中国医院用药评价与分析》2022年第7期784-787,共4页Evaluation and Analysis of Drug-use in Hospitals of China

基　　金：国家重点研发计划项目(No.2017YFC1701502);2021年中央转移支付项目-中药质量保障项目;青岛市中医药科技项目(No.2021-zyyq05)。

摘　　要：目的:利用多数据库联合分子对接技术,探究黄芩苷联合京尼平苷治疗结直肠癌关键靶点增殖阻断1蛋白(BOP1)的作用机制。方法:采用Maestro 11.9软件构建BOP1蛋白靶点的结构模型,并使用SiteMap算法模拟运算活性位点,采用Glide算法实现与黄芩苷和京尼平苷的高精对接,并通过蛋白质-配体相互作用谱分析(PLIP)平台分析详细互作关系。结果:还原的结构置信度高,黄芩苷、京尼平苷与BOP1靶点对接结合分数分别为-6.401、-6.241,PLIP分析得到对接主要依靠生成的氢键相互作用。结论:本研究探索了黄芩苷联合京尼平苷通过影响BOP1治疗结直肠癌的可能,对抗肿瘤药的开发以及临床指导用药有一定的启示。OBJECTIVE:To explore the mechanism of block of proliferation 1(BOP1),the key target of baicalin combined with geniposide in the treatment of colorectal cancer based on multi-database combined with molecular docking technique.METHODS:The structural model of BOP1 protein target was constructed by Maestro 11.9 software,and the active site was simulated by SiteMap algorithm.The high precision docking with baicalin and geniposide was realized by Glide algorithm,and the detailed interaction was analyzed by protein-ligand interaction profiler(PLIP)platform.RESULTS:The structural confidence of the reduction was high,and the docking scores of baicalin and geniposide with BOP1 target were respectively-6.401 and-6.241.PLIP analysis showed that the docking mainly depended on the hydrogen bond interaction.CONCLUSIONS:This study explores the possibility of baicalin combined with geniposide in the treatment of colorectal cancer by affecting BOP1,and has certain implications for the development of antitumor drugs and clinical guidance.

关 键 词：结直肠癌 分子对接 实时荧光定量PCR 靶点 

分 类 号：R932[医药卫生—生药学]