Study and Evaluation of Novel Potent Acetyl Choline Esterase Inhibitors Using Molecular Docking Simulations: An In-silico Approach
Publish place: Organic Chemistry Research، Vol: 8، Issue: 1
Publish Year: 1401
نوع سند: مقاله ژورنالی
زبان: English
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JR_ORGC-8-1_011
تاریخ نمایه سازی: 29 اردیبهشت 1403
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, ۲-[(۱-benzylpiperidin-۲-yl) methyl]-۵,۶-dimethoxy-۲,۳-dihydroinden-۱-one was indicated as novel potent AChE inhibitor.
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Authors
Esmail Vessally
Department of Chemistry, Payame Noor University. P. O. BOX ۱۹۳۹۵-۳۶۹۷, Tehran, Iran.
Bagher Mohammadi
Department of Chemistry, Payame Noor University. P. O. BOX ۱۹۳۹۵-۳۶۹۷, Tehran, Iran. Noor University
Saeid Azimi
Department of Chemistry, Payame Noor University, P.O. BOX ۱۹۳۹۵-۳۶۹۷, Tehran, Iran
Khodadad Jalali-Rad
Department of Chemistry, Payame Noor University. P. O. BOX ۱۹۳۹۵-۳۶۹۷, Tehran, Iran.