COMPARATIVE MOLECULAR DOCKING STUDIES OF 7-HYDROXY COUMARIN DERIVATIVES

Objective: The derivatives of 7-hydroxycoumarin were studied as novel human acetylcholinesterase (AChE) inhibitors that could be useful in the treatment of Alzheimer's disease (AD). Methods: This study set out to determine the lead molecules (synthesized 7-hydroxycoumarin derivatives) and investigate the viability of two distinct docking strategies for our target AChE: Auto Dock vina and Schrodinger Glide. Using these tools, we have conducted a comparative analysis of ligand binding affinity and binding poses. Results: Among all the Coumarin-derived compounds docked against hAChE, 2 compounds, namely, 2-((2-oxo-2H-chromen-4-yl) oxy)-N-(pyridin-3-yl) acetamide derivative 4(d) and 7-(2-oxo-2-(10 H-phenothiazin-10-yl) ethoxy)-2H-chromen-2-one, 4(f) showed the best docking results. Conclusion: Schrodinger was found to be comparatively more helpful in blind docking pose prediction and consistently outperformed another program. In the current study, the most powerful compound’s interactions with amino acids in binding pockets are analysed and compared using both docking tools.