In Silico Studies in Predicting Mechanism of Action of Amaranthus tricolor on Alzheimer's Disease

There is a constant demand to develop an effective and affordable new drug entity manage cognitive impairment. Medicinal herbs serve as natural resources for mining of candidates. We used chemoinformatics identify the bioactive compounds from Amaranthus tricolor L. common leafy vegetable often in traditional medicine dysfunction. carried out series bioinformatics studies with phytoconstituents elicit their possible molecular functions disorders including Alzheimer’s disease. first identified predicted potential protein targets involved pathogenesis dysfunction using BindingDB (p≥0.7). Gene ontology functional enrichment analysis was performed search tool retrieval interacting genes/proteins. The pathways that are probably regulated by plant were analyzed Kyoto encyclopedia genes genomes. Docking AutoDock4.2v. Molecular dynamics analyses Schrodinger Desmond 6.1v software 50 ns production run. Thirty nine tricolor, five which modulate eight revealed twenty biological processes 10 associated genomes pathway directly related Serotonergic cholinergic synapse key pathways. Kaempferol exhibited highest binding affinity acetylcholinesterase, monoamino oxidase A B. simulation demonstrated stable intermolecular interactions between kaempferol acetylcholinesterase. Our study flavonoids having benefits managing impairment offers broader scope mine candidates this resource. limited computer simulations calls wet lab validation functions.