解毒消癥饮抑瘤机制的计算机分子水平研究  

Computer Molecular Level Study on Tumor-suppression Mechanism of Jiedu Xiaozheng Yin

作　　者：王君[1] 陈梅妹[2] 沈双宏[3] 杨雪梅[2] 陈立武[1] 

机构地区：[1]福建中医药大学附属第二人民医院,福建福州350003 [2]福建中医药大学中医学院,福建福州350122 [3]福建中医药大学中西医结合研究院,福建福州350122

出　　处：《福建中医药大学学报》2013年第6期30-32,35,共4页Journal of Fujian College of Traditional Chinese Medicine

基　　金：国家自然科学基金(81202646);福建省卫生厅重点项目(YA-201;YA-203;YA-204)

摘　　要：目的探讨解毒消癥饮治疗胃癌的抑瘤机制及作用。方法以解毒消癥饮所含化合物和血管内皮生长因子受体(VEGFR1、VEGFR2)为研究对象,采用Discovery Studio 2.0软件中的LigandFit分子对接模块,研究复方与受体之间的相互作用情况。结果以Dockscore值100为抑制成分阈值,分别筛选出复方中抑制VEGFR1和VEGFR2的成分49个和47个。Dockscore值110可作为化合物具有强抑制VEGFR能力的阈值,分别筛选出复方中抑制VEGFR1和VEGFR2成分16个和10个。最后,筛选出2个黄酮类化合物(田蓟苷和木犀草苷),比VEGFR1原配体抑制能力更好,与VEGFR2原配体抑制能力非常接近,与VEGFR1和VEGFR2传统抑制剂的结构不同,但作用机制相似。结论解毒消癥饮治疗胃癌的作用机制很有可能是通过抑制血管内皮生长因子受体来阻断血管新生。筛选出田蓟苷和木犀草苷这两个黄酮类化合物,可作为VEGFR1和VEGFR2新型双重抑制剂的先导化合物。Objective To explore the tumor-suppression mechanism of Jiedu Xiaozheng yin in treating stomach carcinoma. Methods Some chemical components contained in Jiedu Xiaozheng yin and vascular endothelial growth factor receptors(VEGFR1 and VEGFR2) were chosed as research objects, and the interactions between the prescription and receptors were studied by using the LigandFit docking module implemented in Discovery Studio 2.0 software. Results Dockscore value of 100 was regard as the threshold of inhibition, and 49 inhibition components of VEGFR1, 47 inhibition components of VEGFR2 were screened out from the prescription respectively. Dockscore value of 110 was regard as the threshold of strong inhibition, and 16 inhibition components of VEGFR1, 10 inhibition components of VEGFR2 were screened out from the prescription respectively. At last, 2 flavonoids compounds(tilianin and luteolin) which had better inhibitory activity than the original ligand of VEGFR1 and nearly the same activity of the original ligand of VEGFR2 were found. Moreover, the 2 compounds had different structure, but had similar interaction mechanism compared with traditional inhibitors of VEGFR. Conclusion Jiedu Xiaozheng yin has significant effects on stomach carcinoma, and its mechanism is probably related with blocking angiogenesis by inhibiting VEGFR. Tilianin and luteolin were screened out from the prescription, which can be considered as lead compounds of new dual inhibitors of VEGFR1 and VEGFR2.

关 键 词：解毒消癥饮 胃癌 分子对接 血管内皮生长受体 

分 类 号：R285.5[医药卫生—中药学]