摘要
采用分子对接技术虚拟筛选三七抗心肌缺血活性组分,阐明三七抗心肌缺血组分单元组成和药效活性基础,为其组分制剂原料的获得和剂型设计提供基础。TCMSP搜集三七中119个成分组成配体数据库,选择与心肌缺血相关的靶点TNF,IL1B,NFKBIA,NOS3组成受体数据库,以DrugBank中与各靶点有关或与心肌缺血疾病治疗有关并已上市的小分子药物为参照,设定已上市小分子药物平均对接得分为阈值,应用Discovery Studio软件的LibDock模块进行分子对接。虚拟筛选出得分高于阈值且排名前列的成分共13个。研究发现,筛选出的13个成分经结构验证均为皂苷类成分,构成三七抗心肌缺血活性的主要组分单元,即三七皂苷组分。对比分析已上市药物和三七皂苷组分作用于各靶点的主要作用残基,其作用的相似性提示三七皂苷组分可能具有与临床药物同样的抗心肌缺血药效。三七发挥抗心肌缺血活性的组分主要为其中的皂苷组分,初步完成了三七抗心肌缺血活性组分的筛选,为研发抗心肌缺血组分中药制剂提供了一定的参考。
The molecular docking technology was used in this study to virtually screen the active anti-myocardial ischemic components in Panax notoginseng,clarify the compositions of the anti-myocardial ischemic component unit and the basis for pharmacological activity of P.notoginseng,and provide the basis for the acquisition of the component raw materials and the formulation design before the preparations.One hundred and nineteen compounds in P.notoginseng were collected by searching TCMSP to establish the ligand database,and TNF,IL1 B,NFKBIA,and NOS3 which were related with myocardial ischemia were selected to create the receptor database.Then Discovery Studio software LibDock module was used to dock the ligands and receptors,with the approved small-molecule drugs which were related to targets or the treatment of myocardial ischemia disease in the DrugBank as the reference,and the average scores of approved small-molecule drugs were set as the threshold.A total of 13 compounds with a score above the threshold and in the top ranking were virtually screened.The study showed that all the 13 components screened out were saponins,which constituted the main component unit of the anti-myocardial ischemic activity of P.notoginseng,namely the P.notoginseng saponin components.After the comparative analysis of the main active residues of the approved commercial drugs and P.notoginseng saponin components on each target,the similarity of their effects suggested that the P.notoginseng saponin components may have the same anti-myocardial ischemic efficacy as clinical drugs.The components of P.notoginseng which exerted anti-myocardial ischemic activity were mainly the saponin components.The preliminary screening of the active anti-myocardial ischemic components of P.notoginseng had been completed,which provided a certain reference for the development of anti-myocardial ischemic Chinese medicine component preparations.
作者
林传燕
李陈子
李畅
封亮
贾晓斌
LIN Chuan-yan;LI Chen-zi;LI Chang;FENG Liang;JIA Xiao-bin(School of Traditional Chinese Medicine,Chirui Pharmaceutical University,Nanjing 211198,China;the Third Clinical Medical Collegey Nanjing University of Chinese Medicine,Nanjing 210028,China)
出处
《中国中药杂志》
CAS
CSCD
北大核心
2020年第11期2560-2567,共8页
China Journal of Chinese Materia Medica
基金
国家自然科学基金项目(81573620)
中国药科大学双一流项目(CPU2018GF07,CPU2018GY11)。
关键词
三七
活性组分
抗心肌缺血
分子对接
筛选
Panax notoginseng
active components
anti-myocardial ischemia
molecular docking
screening
