NEUROPROTECTIVE POTENTIAL OF CHICORY (CICHORIUM INTYBUS) PHYTOCHEMICALS: GSK-3β INHIBITION AND CALCIUM MODULATION VIA IN SILICO APPROACHES
Year: 2025
Type: article
Abstract: This research explores the efficacy of phytocompounds isolated from chicory (Cichorium intybus) to inhibit Glycogen Synthase Kinase 3 beta (GSK-3β), an important regulator of neurogenesis and Wnt/β-catenin signaling, by employing molecular docking simulations.GSK-3β dysregulation has been implicated in Alzheimer's disease, and for this reason, it is a promising drug target.Docking results showed high binding affinities of chosen compounds with chicoric acid having the best score (-10.2 kcal/mol) as it forms multiple hydrogen bonds with active site residues.High docking score (-9.1 kcal/mol) was also displayed by cichoricin, which indicates that the complex formation will be stable with GSK-3β as it contains a rich network of hydrogen bonding.Luteolin and esculetin also showed moderate binding but still maintained promise as competitive inhibitors.In addition to inhibition of GSK-3β, the molecules possessed calcium-binding affinity through functional groups such as carboxyl and hydroxyl moieties.Chicoric acid and cichoricin, specifically, exerted
Authors: Sunita Arora, Gohar Taj
Language: English
Subfield: Computational Theory and Mathematics
Field: Computer Science
Domain: Physical Sciences
Open Access status: gold
OpenAlex ID: W4409653559