AbstractBackgroundAlzheimer’s disease (AD) is one of the world’s most debilitating diseases, affecting over 24 million people worldwide. Many synthetic medications developed for Alzheimer’s disease were ineffective in treating the disease, however, they were able to control the symptoms to some extent. As a result, effective bioactive chemicals are in high demand. Bacopa monnieri is an Indian herb that has been used to treat a variety of neurological disorders, according to artifacts and literature (NDDs). We want to find bioactive molecules that target distinct indicators involved in the Alzheimer’s hypothesis. The goal of this study was to learn more about Bacopa monnieri’s potential to combat various AD targets.MethodThe research involved the in‐silico approach by performing docking studies of all bioactive compounds of Bacopa monnieri and target AChE, BuChE, MAO‐A, BACE1, NMDA & APOE. All the ligands of extract were selected from the database and the protein along with ligand were prepared and docking was performed using the Glide module of Schrodinger. Further, the free energy of the complex was calculated using the MM‐GBSA of the prime module. ADME and Bioactivity scores were also analyzed for further understanding.ResultThe results demonstrate free binding and free complex energies for all the phytocompounds of Bacopa monnieri. MAO‐A, AChE, BuChE, and NMDA have shown greater binding affinities than the respective controls. The good scoring compounds were further checked for their Free Energy calculations to ensure their stability. The ADMET properties and bioactivity scores revealed the best stability of the compounds in the human system.ConclusionThe results of the study indicated that the formulations of Bacopa monnieri can be one of the potent therapeutic components against AChE, BuChE, MAO‐A, BACE1, NMDA & APOE, based on the docking scores, free energies, amino acid interactions, ADME, bioactivity, and toxicity. Amongst all, key compounds that showed good binding energies compared to controls for all the targets were L‐Arabinose, DL‐Aspartic acid, L‐Ascorbic acid, DL‐Alanine, and 2,3‐dimethylaniline. Henceforth, it is an effective therapeutic candidate for AD.