Phytochemical profiling, <i>in silico</i> molecular docking and ADMET prediction of alkaloid rich fraction of <i>Elaeocarpus angustifolius</i> blume seeds against Alzheimer’s disease
Zeenath Banu, Rama Rao Poduri, Subrat Kumar Bhattamisra
Abstract
The limitations of current Alzheimer’s disease (AD) therapies necessitate novel treatment approaches. Elaeocarpus angustifolius Blume, a plant traditionally used in India for neurological disorders, was investigated for its therapeutic potential in AD. E. angustifolius alkaloid-rich fraction (EAF) was analysed using LCMS and GCMS, identifying 66 phytochemicals. Compounds were evaluated using Schrodinger software against key AD targets obtained from Protein Data Bank (PDB), including recombinant human acetylcholinesterase (PDB ID: 4EY7), β-secretase (PDB ID: 6C2I), TNF-α converting enzyme (PDB ID: 2FV5), glycogen synthase kinase 3 (PDB ID: 1Q5K), and amyloid-β precursor protein (PDB ID: 1AAP). Among the identified compounds, (+)-Elaeocarpine, Genistein, Caffeic acid, Avenalumic acid, Verimol A, Apigenin 7-glucoside, and (1xi,3xi)-1,2,3,4-Tetrahydro-1-methyl-β-carboline-3-carboxylic acid exhibited the highest binding affinities. ADMET analysis confirmed favourable profiles for these phytochemicals. The study suggests that these compounds present in EAF could be promising candidates for developing novel AD therapies.