文献类型：期刊文献

中文题名：基于IL-6R运用分子对接筛选红芪防护BMSCs的活性成分

英文题名：Screening for active components in Radix Hedysari that protect bone marrow stromal cells using molecular docking based on IL-6R

作者：冯彩琴[1];骆亚莉[1];刘永琦[1];靳晓杰[2];石丹枫[3];朱永昌[3];刘东玲[1];李玲[1];李研[1]

第一作者：冯彩琴

机构：[1]甘肃中医药大学甘肃省高校重大疾病分子医学与中医药防治研究省级重点实验室,兰州730000;[2]甘肃中医药大学药学院,兰州730000;[3]兰州大学应用有机化学国家重点实验室,兰州730000

第一机构：甘肃中医药大学科研实验中心（甘肃省中医药标准化技术委员会秘书处）

年份：2019

卷号：44

期号：7

起止页码：867

中文期刊名：重庆医科大学学报

外文期刊名：Journal of Chongqing Medical University

收录：CSTPCD;;北大核心:【北大核心2017】；CSCD:【CSCD_E2019_2020】；

基金：国家自然科学基金地区基金资助项目(编号:81760804);甘肃中医药大学研究生创新基金资助项目(编号:CX2018-14);甘肃省高校重大疾病分子医学与中医药防治研究重点实验室开放基金资助项目(编号:FZYX17-18-1)

语种：中文

中文关键词：白介素-6受体;红芪;骨髓间充质干细胞;分子对接

外文关键词：interleukin-6 receptor;Radix Hedysari;bone marrow stromal cell;molecular docking

摘要：目的:通过分子对接筛选红芪防护白介素-6(interleukin-6,IL-6)诱导后骨髓间充质干细胞(bone mesenchymal stem cells,BMSCs)生物学特性稳定的活性成分。方法:选取43个红芪小分子化合物为配体,以白介素-6受体(interleukin-6 receptor,IL-6R)为靶蛋白,运用Schroding2015软件Glide模块进行对接,选取对接打分较好且符合类药五原则的小分子化合物,MST检测筛选所得小分子化合物与IL-6R的结合亲和力,拟合结合曲线,计算结合程度。结果:分子对接筛选出与IL-6R在空间形状匹配较好且符合类药五原则的小分子化合物槲皮素、维斯体素、龙胆山酮酚,MST实验得到3个小分子化合物中槲皮素、维斯体素与IL-6R有较好的结合亲和力。结论:槲皮素、维斯体素可能是中药红芪发挥维持IL-6诱导后BMSCs生物学特性稳定的活性成分。
Objective:To screen out the active components in Radix Hedysari that maintain the biological stability of bone marrow stromal cells(BMSCs)induced by interleukin-6(IL-6)using molecular docking.Methods:The glide module of Schroding2015 software was used for molecular docking with 43 small-molecule compounds of Radix Hedysari as ligands and interleukin-6 receptor(IL-6 R)as a target protein;small-molecule compounds with relatively good docking scores and having drug-likeness were selected and tested for binding affinity for IL-6 R by microscale thermophoresis(MST);then the binding curves were fitted and the binding levels were calculated.Results:Small-molecule compounds with a relatively good geometrical match with IL-6 R and having druglikeness screened out by molecular docking were quercetin,vestitol,and 1,5,8-trihydroxy-3-methoxy-9 H-xanthen-9-one,among which the former two showed relatively good binding affinity for IL6 R in the MST assay.Conclusion:Quercetin and vestitol may be the active components in Radix Hedysari that maintain the biological stability of BMSCs induced by IL-6.