Multi-Target Quinoxaline Derivatives for Alzheimer’s Disease: Inhibitory Activities Against AChE and BACE-1 Enzymes DOI
Berkant Kurban, Derya Osmani̇ye, Begüm Nurpelin Sağlık

и другие.

Polycyclic aromatic compounds, Год журнала: 2024, Номер unknown, С. 1 - 21

Опубликована: Дек. 26, 2024

New choline esterase inhibitors and B-secretase present promising treatment options for the of Alzheimer's disease (AD). In this study, molecular docking was performed using our chemistry library to discover lead compounds. Molecular employed predict binding affinities, while dynamics (MD) simulations provided insights into stability ligand–enzyme interactions. To improve activity, 12 new derivatives were designed synthesized based on compound obtained. The structures compounds identified by 1H-NMR,13C-NMR, HRMS techniques. Their activities enzymes Beta-secretase 1 enzyme elucidated through in vitro studies. Compound 4f had an IC50 = 0.026 ± 0.001 µ. value against acetylcholinesterase (AChE) 0.125 0.005 BACE-1 enzyme. excellent activity supported MD simulation

Язык: Английский

Multi-Target Quinoxaline Derivatives for Alzheimer’s Disease: Inhibitory Activities Against AChE and BACE-1 Enzymes DOI
Berkant Kurban, Derya Osmani̇ye, Begüm Nurpelin Sağlık

и другие.

Polycyclic aromatic compounds, Год журнала: 2024, Номер unknown, С. 1 - 21

Опубликована: Дек. 26, 2024

New choline esterase inhibitors and B-secretase present promising treatment options for the of Alzheimer's disease (AD). In this study, molecular docking was performed using our chemistry library to discover lead compounds. Molecular employed predict binding affinities, while dynamics (MD) simulations provided insights into stability ligand–enzyme interactions. To improve activity, 12 new derivatives were designed synthesized based on compound obtained. The structures compounds identified by 1H-NMR,13C-NMR, HRMS techniques. Their activities enzymes Beta-secretase 1 enzyme elucidated through in vitro studies. Compound 4f had an IC50 = 0.026 ± 0.001 µ. value against acetylcholinesterase (AChE) 0.125 0.005 BACE-1 enzyme. excellent activity supported MD simulation

Язык: Английский

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