作用于β2-AR高频降压中药成分的虚拟筛选研究  

Virtual Screening Research of High Frequency Antihypertensive Traditional Chinese Medicinal Constituents Worked on β2-AR

作　　者：王新明[1] 常汉杰[1] 姜佳材 刘园园[1] 相月明 何永[1] 王瑞祥[1] 

机构地区：[1]山东中医药大学信息管理学院,山东济南250355

出　　处：《中国现代中药》2015年第11期1151-1154,共4页Modern Chinese Medicine

基　　金：国家级大学生研究训练计划(SRT)项目(201410441088)

摘　　要：目的:发现治疗高血压的高频应用中药中作用于β2肾上腺素能受体的潜在有效化学成分,对新型药物的研制提供参考。方法:网络检索治疗高血压的高频应用中药的化学成分,并采用基于分子对接的方法筛选出有效成分,然后采用基于配体共同特征的算法合成药效团。结果:构建中药化学小分子数据库1个,包含185种化学成分;筛选出6种有效成分:6'-阿魏酰基长春花苷内酰胺、金合欢素-7-O-β-D-吡喃葡萄糖苷、芹菜素-7-O-β-D-吡喃葡萄糖苷、糖脂、16α-羟基齿孔酸、脑苷脂;药效团包含5个药效特征:2个疏水基团、2个氢键给体和1个氢键受体。结论:通过研究筛选的活性成分可能是治疗高血压的有效天然成分,并为治疗高血压和新型药物的研制提供参考。Objective： To find potential beta-2 adrenergic receptor active chemical constituents of high frequency applied traditional Chinese medicine used for the treatment of hypertension, and provide reference tor the new drug development, Methods： The chemical composition of high frequency applied traditional Chinese medicine used for the treatment was selec, ted by network retrieval, the method of molecular docking to screen active ingredients was adopted, and pharmacophore based on the algorithm of ligand common features was synthesized. Results： A traditional Chinese medicine chemistry small molecule database was built, it contains 185 kinds of chemical components. Six kinds of active ingredients includingrhynchophine, acaeefin-7-O-β-D-glucoside, apigenin-7-O-β-D-glucoside, glycolipid, tumulosie acid, cerehroside were screenetl out. The Pharmacophore contains five pharmacodynamic characteristics that includetwo hydrophobic groups and two hydrogen bond donor and one hydrogen bond receptor. Conclusion： The active ingredient may be effective natural ingredients for the treatment of hypertension, and it provides a ret＇erence for treatment of hypertension and the development of new drugs.

关 键 词：高血压 高频应用中药 Β2肾上腺素能受体 分子对接 药效团 

分 类 号：R979.1[医药卫生—药品]