促生长激素释放素三维定量构效关系及药效团模型  

3D-QSAR and Pharmacophore Modeling of Growth Hormone Secretagogues

作　　者：刘亮[1] 王任小 来鲁华[1] 李崇熙[1] 

机构地区：[1]北京大学化学与分子工程学院,北京100871

出　　处：《物理化学学报》1997年第12期1090-1096,共7页Acta Physico-Chimica Sinica

基　　金：国家科委及国家自然科学基金

摘　　要：用比较分子场分析（CoMFA）方法对促生长激素释放素L-692，429的系列物进行了三维定量构效研究。得到具有较强预测能力的模型并确定了母体的活性构象.用距离比较方法将L-692，429的活性构象与两个活性多肽进行了迭合，找到了可能的药效团.药效团模型显示L-692,429的氨基和四唑是氢键的给体和受体。Comparative molecular field analysis (CoMFA) was applied to the quantitative structure-activity relationship studies of gr0wth horm0ne secretagogUes- The final model is highly predictive, and the active conformation of this series of compounds was derived based on the m0del. This speculated active c0nf0rmation was then imposed on the c0nf0rmations of tw0 known bioactive peptides by distance-comparision (DISCO) analysis to find a reasonable pharmacophore.It was shown that the andno group on L-692, 429 is a hydrogen bond donor while the tetrazole ring is a hydrogen bond acceptor, and, A ring and C ring are main hydrophobic cores.

关 键 词：促生长激素 释放素 药效团 构效关系 GHRP 

分 类 号：R977.1[医药卫生—药品]