In silico analyses of bioactive compounds extracted from ziziphus jujuba using supercritical CO2 extraction: Potential anti-anxiety and anti-Alzheimer’s disease

Background: Jujube (Chinese date) is a fruit with a pleasant, sweet taste, traditionally used as sedative to treat insomnia and anxiety. Objective: The study aims to explore the potential of these bioactive compounds in exerting anti-anxiety and anti-Alzheimer's disease effects. Methods: Molecular docking, ADME, and molecular dynamics studies were carried out for the green-extracted phytochemicals against acetylcholinesterase and Beta-amyloid proteins for Anti-Alzheimer’s disease effect and serotonin receptor for anti-anxiety activity. Our results suggest that compound (2,3,6,7-tetramethyl-10-(4-methylphenylsulfonyloxy)-1,4,4.alpha.,5,8,8a.beta.,9.b) showed good binding affinity of -10.3 with acetylcholinesterase (4EY7) as anti-Alzheimer’s disease and the compound andrographolide with serotonin transporter (6VRH) showed binding affinity of -9.7 for anxiety. Compounds with the best docking scores were subjected to molecular dynamic simulations.Results: These compounds revealed the best stability. Conclusion: These findings are promising for manufacturing new functional foods, nutraceuticals, food supplements, and/or pharmaceuticals which may play a good and safe role in treating Alzheimer disease and anxiety. While further biological studies must be carried out, our computational studies suggest that these compounds have potent activity.Keywords: Ziziphus jujuba; Bioactive compounds; Neurological disorders disease; Molecular docking, ADME and Molecular dynamics.