Synthesis, molecular docking and design of Tetrahydroquinolines as acetylcholinesterase inhibitors release_y335bnaxtna4jcns5lxfxpxjqm

by Margarita Gutiérrez, Bárbara Arévalo, Gonzalo Martínez, Francisco Valdés, Gabriel Vallejos, Unai Carmona, Aurelio San, Martin

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A series of tetrahydroquinolines (Compounds 1-8) were synthesized using Povarov reactions, subsequently characterized using spectroscopic methods and evaluated as Acetylcholinesterase/Butirylcholinesterase inhibitors. Bioinformatics tools analyzed active site interactions, leading to the design of a more active new compound. The most potent compound showed moderate in vitro activity (IC 50 of 215µM) against AChE, while bioinformatics tools such as molecular docking and de novo design allowed establishment of binding sites and design of a new molecule with better activity, decreasing IC 50 from 618 µM to 215µM. This study describes the application of bioinformatics tools in drug design.
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