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目的通过分子对接,探讨山芝麻中15种三萜化合物对5个溃疡性结肠炎(UC)靶蛋白的作用,从而阐释中药山芝麻抗UC的作用机制与分子基础。方法植物化学成分的二维结构均从PubChem数据库中检索或使用Avogadro程序绘出,并采用Avogadro程序绘出它们的三维结构。从蛋白质数据库(PDB)提取靶蛋白(PPAR-gamma、JAK、TNF-alpha、IKK-beta and IL-2)的X-衍射晶体结构。分子对接研究采用AutoDock Vina软件。结果通过与阳性药物相比较,山芝麻的三萜类化合物与靶蛋白的结合能较高(或相对较高),认为其与UC治疗相关的靶点蛋白有显著的结合亲和力,是它们的有效抑制剂。结论分子对接研究显示山芝麻三萜类化合物对靶蛋白PPAR-gamma、JAK、TNF-alpha、IKK-beta and IL-2有抑制作用,预期其能有效防治溃疡性结肠炎。
Objective To investigate the effect of 15 kinds of triterpene compounds on five ulcerative colitis (UC) target proteins by means of molecular docking to elucidate the mechanism and molecular basis of anti-UC of sesame oil. Methods The two-dimensional structures of phytochemicals were either retrieved from the PubChem database or plotted using the Avogadro program and their three-dimensional structure was plotted using the Avogadro program. X-ray crystallographic structures of target proteins (PPAR-gamma, JAK, TNF-alpha, IKK-beta and IL-2) were extracted from the protein database (PDB). Molecular docking studies using AutoDock Vina software. Results Compared with the positive drugs, the triterpenoids of Sesame can bind to the target protein with high (or relatively high) potency and are considered to have significant binding affinity for the target proteins associated with UC therapy and are effective Inhibitors. Conclusions The molecular docking study showed that the sesbania triterpenes could inhibit the target protein PPAR-gamma, JAK, TNF-alpha, IKK-beta and IL-2, and it is expected to be effective in the prevention and treatment of ulcerative colitis.