Discovery of Potential Anti‐Alzheimer Compounds from Dioscorea hamiltonii: An Integrated In Vivo and In Silico Approach

Medicinal plants with distinct phytochemicals address various neurological conditions, including Alzheimer's disease. Dioscoria hamiltonii has been used traditionally to treat an abundance of illnesses. The goal of the present study was to investigate D. hamiltonii to find a possible therapeutic candidate for the treatment of Alzheimer's disease. Swiss albino mice were used for several in vivo neurological tests. In addition, several proteins responsible for Alzheimer's disease were assessed using a computational drug development approach. The extract revealed the presence of total polyphenol and flavonoids content at 21.46 ± 0.14 mg GAE/g and 86.78 ± 0.51 mg QE/g, respectively. Furthermore, the extract showed a maximal 50% inhibition of locomotor activity in hole cross test. and at 100 mg/kg, it inhibited movement at a rate of 82.4% in open field test. The identified compounds had superior binding affinities to 4EY6 protein, with the highest binding affinity at −11.47 kcal/mol. However, 1AAP showed the best stability for the ligands under study. Furthermore, caffeoylshikimic acid resulted in enhanced stability of the protein 1AAP. Therefore, the potential utility of D. hamiltonii as a source of pharmacophore for the treatment of Alzheimer's disease has been shown by both computational and in vivo approaches.