Bioorganic & medicinal chemistry

Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent β-secretase inhibitory leads

A Al-Nadaf, GA Sheikha, MO Taha

文献索引：Al-Nadaf, Afaf; Sheikha, Ghassan Abu; Taha, Mutasem O. Bioorganic and Medicinal Chemistry, 2010 , vol. 18, # 9 p. 3088 - 3115

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被引用次数: 52

摘要

β-Secretase (BACE) inhibitors have potential as anti-Alzheimer's disease treatments prompting us to explore the pharmacophoric space of 129 known BACE inhibitors. QSAR analysis was employed to select optimal combination of pharmacophoric models and 2D physicochemical descriptors capable of explaining bioactivity variation (r2= 0.88, F= 60.48, rLOO2= 0.85, rPRESS2 against 25 external test inhibitors= 0.71). We were obliged to use ...