Study and Evaluation of Novel Potent Acetyl Choline Esterase Inhibitors Using Molecular Docking Simulations: An In-silico Approach

Vessally, Esmail; Mohammadi, Bagher; Azimi, Saeid; Jalali-Rad, Khodadad

doi:10.22036/org.chem.2023.424449.1300

Study and Evaluation of Novel Potent Acetyl Choline Esterase Inhibitors Using Molecular Docking Simulations: An In-silico Approach

Document Type : Full Paper

Authors

¹ Department of Chemistry, Payame Noor University. P. O. BOX 19395-3697, Tehran, Iran.

² Department of Chemistry, Payame Noor University. P. O. BOX 19395-3697, Tehran, Iran. Noor University

³ Department of Chemistry, Payame Noor University, P.O. BOX 19395-3697, Tehran, Iran

10.22036/org.chem.2023.424449.1300

Abstract

Acetyl Choline Esterase (AChE) is one of the most important enzymes in the process of Alzheimer's disease. Inhibition of acetyl choline metabolism using inhibition of AChE is partially successful in improving symptoms of Alzheimer's disease. In silico study and evaluation are applied through virtual screening tools such as molecular docking simulations and prediction of ADMET-related properties to investigate novel potent inhibitors of AChE. The molecular docking simulation is performed to achieve the best binding affinity and docking scores. This is done by comparison between the standard inhibitor and high-scoring selected ligands. After evaluation of Molecular docking results and ADMET-related properties, 2-[(1-benzylpiperidin-2-yl) methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one was indicated as novel potent AChE inhibitor.

Graphical Abstract