Abstract: 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.

Key words: rheumatoid arthritis, Colchicine, molecular docking, ligand, Lippinski, bioisosteres

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。

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