Chalcone Scaffolds Exhibiting Acetylcholinesterase Enzyme Inhibition: Mechanistic and Computational Investigations

Chalcone Scaffolds Exhibiting Acetylcholinesterase Enzyme Inhibition: Mechanistic and Computational Investigations

This study was aimed to perform the mechanistic investigations of chalcone scaffold as inhibitors of acetylcholinesterase (AChE) enzyme using molecular docking and molecular dynamics simulation tools. Basic chalcones (<b>C1</b>–<b>C5</b>) were synthesized and their in vitro A...

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Bibliographic Details
Main Authors: Yossra A. Malik, Talal Ahmed Awad, Mohnad Abdalla, Sakina Yagi, Hassan A. Alhazmi, Waquar Ahsan, Mohammed Albratty, Asim Najmi, Shabbir Muhammad, Asaad Khalid
Format: Article
Language:English
Published: MDPI AG 2022-05-01
Series:Molecules
Subjects:
acetylcholinesterase inhibitors
chalcones
molecular docking
mechanistic
molecular dynamics simulations
in silico
Online Access:https://www.mdpi.com/1420-3049/27/10/3181

Internet

https://www.mdpi.com/1420-3049/27/10/3181

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