Quercetin Compound Analysis to Develop Treatment for Dementia Associated with Alzheimer?s disease in Humans: In-silico Study
Author(s): Amit Joshi, Neha Vats, Himanshu Singh and Vikas Kaushik*
Abstract
Background: Alzheimer’s disease is a memory loss problem associated mostly with elderly people, the cause of this disease is generally accumulation of beta-amyloid plaques around neuronal parts especially synaptic knobs, and also impaired synthesis of Tau proteins (Taupathy), that are mostly involved in holding micro-tubular assembly required for trafficking neurotransmitter containing vesicles.
New method: In this work, we perform computational analysis on the Quercetin molecule, an essential flavonoid that may stops the reaction participation tendency of beta-secretase biocatalyst, which could assist in the production of new treatments. Modern computational biology tools were deployed i.e., Swiss ADME for drug likeness, Auto-Dock Vina for molecular docking and Gromacs for molecular dynamics and simulation.
Results: Quercetin has good drug likeness as it follows Lipinski rule of five, also it perfectly docks with beta-secretase enzyme and shows binding energy of -9.8 Kcal/mol. For dry lab verifications, the docked complex of Quercetin and beta-secretase was submitted to molecular mechanics and simulation analyses.
Comparison with existing methods: No such methods were earlier used in this we designed computational approach to predict therapeutic nature of Quercetin compound for treatment of Alzheimer’s disease.
Conclusion: Our study reveals Quercetin molecule and beta-secretase enzyme have perfect binding, resulting in an inhibitory impact on beta- secretase enzyme activity. Our findings conclude that, Quercetin is beneficial and has anti-disease Alzheimer’s qualities.
