关键词: 拮抗剂, 促肾上腺皮质释放激素, 比较分子相似性指数, 比较分子场, 分子场, 肾上腺皮质激素, 促肾上腺皮质素

The quantitative structural activity relationship oftwo sets of non- peptide corticotropin-releasing hormone antagonists were performed by using two kinds of 3D-QSAR approaches: comparative molecular similarity indices analysis(CoMSIA) and comparative molecular field analysis (CoMFA). Three kinds of molecular fields, including electrostatic field, steric field and H-bond fields, were considered in CoMSIA and CoMSIA calculations. The computed results show that the 3D-QSAR models from CoMSIA are obivously superior to those from CoMFA. In CoMSIA calculations, the addition ofthe hydrophobic field could significantly improve the obtained 3D-QSAR model. From the analysis of the contour of the molecular field in the three dimensional space, the key features vital to ligand binding, including steric, electrostatic and hydrophobic properties, were identified, which were very important for us to trace these properties that really metter and take insight into the potential mechanisms of intermolecular interactions between antagonists and receptor.

Key words: ANTAGONIST, CORTICOID, ADRENOCORTICOTROPIN