计算机模拟设计治疗急性关节炎的秋水仙碱生物电子等排抑制剂研究  

Study on Design of Colchicine Inhibitors of Tubulin for the Treatment of Rheumatoid Arthritis Based on Computer Simulation

作　　者：孙婧[1] 刘丹[2] 慧文其 SUN Jing;LIU Dan;HUI Wenqi(Department of Pharmacy,Shaanxi University of Chinese Medicine,Shannxi Xianyang 712046,China;The Fifth Hospital of Xi an,Affiliated Chinese and Western Medicine Hospital of Shaanxi University of Traditional Chinese Medicine,Xi an 710082,China)

机构地区：[1]陕西中医药大学药学院,陕西咸阳712046 [2]西安市第五医院陕西中医药大学附属中西医结合医院,西安710082

出　　处：《生物技术进展》2019年第1期84-88,共5页Current Biotechnology

基　　金：陕西省教育厅重点项目(17JS029)资助

摘　　要：非甾体抗炎药与秋水仙碱(Colchicine,COL)联合应用,对于治疗急性关节炎效果较好。但秋水仙碱会导致严重的副作用,包括腹泻、恶心、抽筋、腹痛和呕吐。采用分子对接模拟技术设计出秋水仙碱衍生的生物电子等排抑制剂。所有的抑制剂都是按照Lippinski的五(18)法则设计的,因此,他们都表现出良好的药物和药物相似的分数。结果表明,所有设计的COL衍生物与COL相比,具有更大的结合亲和力,与母分子COL相比,其物理化学性质也有所改善。Joint application of non-steroidal anti-inflammatory drugs and Colchicine has good drug effect on the treatment of acute arthritis. But Colchicine can cause serious side effects,including diarrhea,nausea,cramps,abdominal pain and vomiting. In this study,molecular docking simulation technology was used to design the bioelectron and other row inhibitors derived from Colchicine. All of the inhibitors were designed according to Lippinski’s five( 18) rules,so they all showed good drug and drug similar scores. Results showed that,the COL derivatives of all designs have a greater affinity than COL,and their physical and chemical properties are improved comparing with the female COL.

关 键 词：类风湿性关节炎 秋水仙碱 分子对接 配体 Lippinski 生物电子等排 

分 类 号：R285[医药卫生—中药学]