Molecular docking studies of3,5-disubstituted hydantoin derivativesagainst cyclin-dependent kinase-5receptor as potential anti alzheimer agents

Abstract

Alzheimer’s disease (AD) is a devastating neurological condition for which there is an urgent need for novel treatment strategies. Here, we looked into the potential for 3,5-disubstituted hydantoins to inhibit Cyclin Dependent Kinase (CDK)-5, an enzyme crucial to the onset of AD. Using molecular docking research, promising compounds that interact with the CDK-5 receptor were identified. Materials and Methods: The ligands were sketched in MDL Mol file format using ChemSketch software, and then converted to Pdb format using Avogadro software. The iGEMDOCK software was used to conduct molecular docking studies, and the results were ultimately displayed using Discovery Studio Visualizer. Results and Discussion: Most ligands have demonstrated a greater affinity for binding to CDK-5. The majority of the ligands have demonstrated binding
affinities that are fairly comparable to those of the conventional CDK-5, including Dinaciclib (?98.0225 kcal/mol) and Flavopiridol (?93.9411 kcal/mol). The top two compounds, Dv-07N (?101.748 kcal/mol) and Dv-01N
(?98.0225 kcal/mol), were chosen for visualization. Conclusion: Hydantoin derivatives could be promising candidates for the development of new AD therapies