传统中药中抗动脉粥样硬化PPARα激动剂的虚拟筛选  

The virtual screening of anti-atherosclerosis PPARα agonists in traditional Chinese medicines

作　　者：杜霞[1] 张鑫磊[2] 李晔[1] 

机构地区：[1]陕西省中医药研究院中药研究所,西安710003 [2]第四军医大学药学系,西安710032

出　　处：《西北药学杂志》2016年第5期505-508,共4页Northwest Pharmaceutical Journal

基　　金：陕西省中医管理局中医药课题(编号:15-ZY017)

摘　　要：目的基于传统中药寻找抗动脉粥样硬化的先导药物分子。方法过氧化物酶体增殖物激活受体α(PPARα)是抗动脉粥样硬化的研究热点之一,以该受体为靶标,采用计算机辅助药物分子设计方法中的药效团筛选、分子对接和相互作用模式分析对传统中药数据库进行虚拟筛选。结果从含有37 170个化合物的传统中药数据库中优选出20个活性较好的化合物,通过进一步的氢键作用分析确认3个先导化合物。结论该研究为新型抗动脉粥样硬化PPARα激动剂的发现提供了新的方法和理论依据。Objective To discover the potential anti-atherosclerosis drugs based on the traditional Chinese medicines.Methods The peroxisome proliferators-activated receptorαagonist（PPARαagonist）is one of the hotspots for treating atherosclerosis.In this paper,a computer-aided drug design（CADD）method was used to perform the virtual screening of traditional Chinese medicine database based on the target PPARα,such as pharmacophore screening,molecular docking and analysis of the interaction.Results We found 20 compounds from the traditional Chinese medicine database,which contains 37 170 compounds in all,and we eventually confirmed 3lead compounds by further using the analysis of the hydrogen bonding interactions.Conclusion The results provide a reference for the discovery of new anti-atherosclerosis PPARαagonists.

关 键 词：动脉粥样硬化 PPARΑ激动剂 药效团筛选 分子对接 

分 类 号：R914[医药卫生—药物化学]