Exploring the binding of BACE-1 inhibitors using comparative binding energy analysis (COMBINE)

Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors

One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...

Fragment-based Binding Efficiency Indices in Bioactive Molecular Design: A Computational Approach to BACE-1 Inhibitors

One of the most important targets in Alzheimer disease is Beta site amyloid precursor protein cleaving enzyme-1 (BACE-1). It is a membrane associated protein and is one of the main enzymes responsible for amyloid β (Aβ) production. Up to now, a considerable number of peptidic and non-peptidic inhibitors of BACE-1 have been developed. Recently, small molecule BACE-1 inhibitors have attracted the...

theoretical binding efficiencies in bioactive molecular design: a case study on bace-1 inhibitors

fragment-based binding efficiency indices in bioactive molecular design: a computational approach to bace-1 inhibitors

one of the most important targets in alzheimer disease is beta site amyloid precursor protein cleaving enzyme-1 (bace-1). it is a membrane associated protein and is one of the main enzymes responsible for amyloid β (aβ) production. up to now, a considerable number of peptidic and non-peptidic inhibitors of bace-1 have been developed. recently, small molecule bace-1 inhibitors have attracted the...

Comparative binding energy (COMBINE) analysis of human neutrophil elastase inhibition by pyridone-containing trifluoromethylketones.

The complexes of human neutrophil elastase with a series of 40 N3-substituted trifluoromethylketone-based pyridone inhibitors have been modelled. The series spans three orders of magnitude in inhibition constants despite the fact that it was originally developed in an attempt to improve the oral activity of a lead compound. Ligand-receptor interaction energies calculated using molecular mechani...