INSILICO IDENTIFICATION OF THE ANTI-ALZHEIMER POTENTIAL OF OCIMUM SANCTUM PHYTOCOMPOUND VIA DOCKING, ADMET PROFILING AND NETWORK PHARMACOLOGY

Abstract

Alzheimer’s disease (AD) is a progressive neurodegenerative disorder characterized by amyloid-β aggregation, tau hyperphosphorylation, oxidative stress, and chronic neuroinflammation. Current pharmacotherapies provide only symptomatic relief and are often associated with adverse effects, necessitating safer multi-target therapeutic strategies. This study aimed to investigate the anti-Alzheimer potential of Ocimum sanctum phytocompounds using an integrated in-silico approach involving molecular docking, ADMET profiling, toxicity prediction, and network pharmacology. Fourteen ligands, including ten phytochemicals and four standard drugs, were evaluated using SwissADME, pkCSM, and StopTox. Network pharmacology identified 64 overlapping targets between phytocompounds and AD-associated genes, with SRC, PTGS2, ESR1, MAPK3, and GSK3B emerging as key hub proteins. Molecular docking analysis revealed strong binding affinities of several phytoconstituents toward these targets. Ursolic acid demonstrated the highest multi-target potential, particularly against PTGS2 (−10.8 kcal/mol) and SRC (−9.8 kcal/mol), outperforming reference drugs in certain interactions. ADMET predictions indicated favorable pharmacokinetic properties for most compounds, with acceptable absorption and blood–brain barrier permeability, while toxicity profiling suggested a generally safe therapeutic window for selected candidates. Collectively, the findings highlight O. sanctum phytochemicals, especially ursolic acid, as promising multi-target modulators against AD pathology, warranting further in vitro and in vivo validation.