摘要
利用Catalyst软件系统,选择具有较高体外抑制活性的苯并二氮类化合物作为训练集,经计算机建模,构象优化,由Catalyst系统构建出药效团模型.并结合γ-分泌酶的作用机制等因素,筛选出一个含有一个芳环中心,一个疏水中心和两个氢键受体的具有较好预测能力(RMS=0.366343,Correl=0.95535,Weight=1.17389,Config=18.8671)的药效团模型.该模型的建立有助于设计及合成新型结构的γ-分泌酶抑制剂.
The pharmacophore model of γ-secretase inhibitors was established by the Catalyst software with the training set of Benzodiazepine-based γ-secretase inhibitors. Based on the action mechanism and the known structureactivity relationship, a fitting pharrnacophore model （RMS=0.366343, Correl=0.95535, Weight=1.17389, Config= 18.8671） including two hydrogen-bonding acceptors, an aliphatic hydrophobic core and an aromatic ring center, was confirmed. This pharmacophore model will contribute to the design and synthesis of new-type γ-secretase inhibitors.
出处
《物理化学学报》
SCIE
CAS
CSCD
北大核心
2006年第3期359-364,共6页
Acta Physico-Chimica Sinica
