Quinoline containing chalcone derivatives as cholinesterase inhibitors and their in silico modeling studies

Computational Biology and Chemistry
Muhammad Shakil ShahJamshed Iqbal

Abstract

Cholinesterases (ChEs) play a vital role in regulating cholinergic transmission. Inhibition of ChEs is thought to be an emerging and useful therapeutic target for neurodegenerative disorders through restoration of acetylcholine (ACh) levels in the brain (e.g. Alzheimer's disease). To increase the chemical diversity of cholinesterase inhibitors, a series of quinoline chalcones derivatives were tested against acetylcholinesterase (AChE) and butyrylcholinesterase (BChE) isoenzymes. All tested compounds (4a-1; 5a-s) exhibited inhibitory activities against AChE and BChE to a considerable extent. Molecular docking studies were performed by using homology models on both AChE and BChE isoenzymes with the aim of exploring probable binding modes of the most potent inhibitor. In order to evaluate drug likeness of newly tested molecules, we carried out in-silico ADME evaluation. All compounds displayed favourable ADME findings which predict good oral bioavailability of these derivatives. Due to an excellent ADME profile the tested compounds were predicted to be safer which can be considered as novel cholinesterase inhibitors.

Citations

Feb 12, 2021·Bioorganic Chemistry·Pritam ThapaMukut Sharma
May 1, 2021·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Pedro Cruz-VicenteEugenia Gallardo
Jun 1, 2021·Frontiers in Cellular and Infection Microbiology·Níura Madalena BilaMaria José Soares Mendes-Giannini

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