Unveiling the anti‐Alzheimer potential of flavonoids: A comprehensive in‐silico study

Abstract Age‐related dementia is mostly brought on by Alzheimer's disease (AD). As of right now, there are no effective treatments to halt, slow down, or reverse the progression of the illness. Dietary bioactive phytochemicals, particularly flavonoids, have been shown in many studies to impact the pathophysiological mechanisms behind AD. When combined with other medicines, flavonoids are an effective treatment for neurodegenerative disorders. Microtubulin is also a major target in biology for the development of anti‐Alzheimer's drugs linked to the tau protein, which is mostly found in axons and is hyperphosphorylated in AD, perhaps due to the production of pro‐inflammatory cytokines. In this work, 191 flavonoids' in silico ADMET characteristics were analyzed, and then molecular docking was performed using Tubulin protein's VP7 binding site (Id 7jxx). To further examine the stability of the protein‐ligand complex, the best conformation from each flavonoid subcategory with the highest docking score was exposed to 100 ns of molecular dynamics. Using molecular dynamic investigations, several parameters for the four flavonoids were computed, including RMSD, RMSF, rGy, and SASA. There is compelling evidence from this in silico research using molecular docking and molecular dynamics simulation that flavonoids are good anti‐micro‐tubulin drugs for treating AD.