<i>In silico</i> profiling of <i>Cynodon dactylon</i> L. Bioactives: Targeting Alzheimer’s pathways through network pharmacology, molecular docking and ADMET analysis

Objectives: The present study aims to investigate the therapeutic potential of Cynodon dactylon in alleviating memory deficits associated with Alzheimer’s disease (AD). Specifically, we seek to explore its antioxidant properties and evaluate its potential as an acetylcholinesterase (AChE) inhibitor, with the ultimate goal of identifying C. dactylon bioactives as lead molecules for the management of AD. Materials and Methods: We performed an in silico analysis incorporating in silico studies, namely network pharmacology, docking and ADMET profile, to discover the potential effect of C. dactylon L. bioactives against AD targets. Results: The present study identified eight bioactive compounds with favourable drug-likeness scores, predicted to target 122 genes involved in crucial pathways. These key targets were involved in 7 pathways with targets such as AChE, butyrylcholinesterase, adenosine receptors A2A, monoamine oxidase (MAO) A, MAOB regulating protein binding, protein dimerisation and serine hydrolase activity. Notably, molecular docking simulations revealed quercetin, kaempferol and luteolin; active ingredients of C. dactylon and exhibited significant binding affinity with AChE. Conclusion: These computational insights provide a foundation for further investigation and highlight C. dactylon bioactives as potential candidates for modulating memory deficit in AD, offering new prospects for therapeutic interventions.