GPCR配体药效团数据库的构建  

Development of Pharmacophore Database for GPCR Ligands

作　　者：许哲军[1] 程飞雄[1] 孙宪强[1] 程建昕[1] 刘桂霞[1] 唐赟[1] 

机构地区：[1]华东理工大学药学院药物科学系,上海200237

出　　处：《华东理工大学学报（自然科学版）》2011年第2期167-174,共8页Journal of East China University of Science and Technology

基　　金：国家863计划(2006AA020204)

摘　　要：G蛋白偶联受体(GPCR)是人体内一类重要的药物作用靶标。针对GPCR配体进行了较全面的药效团模拟研究,有效地整合针对GPCR进行药物发现研究的数据,并构建了相应的药效团数据库。收集并构建了GPCR的8个大类17个亚型的不同配体共110个药效团模型,作为GPCR配体药效团数据库的首批数据。通过统计分析发现:87%GPCR配体药效团中含有疏水性基团(Hydrophobic,HY)、66%包含芳香性基团(Ring aromatic,RA)、45%含有正离子基团(Positiveions,PI)。GPCR药效团数据库的建立极大地方便了开发设计新的具有选择性的GPCR配体。GPCR（G-protein coupled receptors） superfamily is one of the most important drug targets in human body.Comprehensive GPCR ligands pharmacophore modelings studies were performed and global pharmacophore models database were constructed by integrating amply reported GPCR ligand data.In this paper,a pharmacophore database called GPCR_PharmDB,which contains 110 records covering 8 GPCR families and 17 subset GPCR,was constructed.The methods to format and verify the collected pharmacophore models were also discussed.From the statistical data of the pharmacophore,we could find that 87% of these models contain hydrophobic feature,66% contain aromatic feature,and 45% contain positive ions.GPCR_PharmDB will greatly facilitate the discovery of novel and selective GPCR ligands.

关 键 词：药效团 数据库 G蛋白偶联受体 

分 类 号：Q811.2[生物学—生物工程]