Computer-aided approach for the identification of lead molecules as the inhibitors of cholinesterase’s and monoamine oxidases: Novel target for the treatment of Alzheimer disease

Abstract

Molecular docking is a promising and reliable technology for the purpose of discovering lead compounds via virtual screening. In addition to allowing for the testing of a large number of compounds, it also allows for the determination of how the selected compounds inhibit the targeted protein/receptor based on the scoring function and ranking. Because selective cholinesterase and monoamine oxidase inhibitors play a critical role in the treatment of Alzheimer disease, this research focuses on elucidating the mechanism of binding interactions of a few quinolone derivatives within the active sites of cholinesterase (acetyl-cholinesterase (AChE) and butyrylcholinesterase (BChE) and monoamine oxidase (MAO, monoamine oxidase A & B). As a result of these discoveries, it is possible that the newly identified inhibitors will be used as lead compounds in the development of novel enzyme inhibitors for the treatment of specific diseases, hence enabling the development of novel therapeutic approaches. This article has been corrected. Link to the correction 10.2298/JSC240325036E

Keywords

• molecular docking
• acetyl-cholinesterase (ache)
• butyrylcholineesterase (bche)
• active pocket
• monoamine oxidases a & b
• alzheimer disease