International Journal of Drug Development and Research

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In Silico Molecular Docking Analysis of Potential Anti-Alzheimer's Compounds Present in Occimum Santum

Dr. Susanta Kumar Rout*, Ms. Farhin Nikhat and Sabyasachi Mohanty

Objective: Alzheimer’s disease (AD), a progressive neurodegenerative disorder with many cognitive and neuropsychiatric symptoms, is biochemically characterized by a significant decrease in the brain neurotransmitter Acetylcholine (ACh).

Methods: : In the present insilico study, four plant bioactive compounds of Ocimum sanctum were analyzed for their inhibitory role on AChE (Acetylcholinesterase) and BChE (Butyrylcholinesterase) activity by applying the molecular docking studies. Other parameters viz. determination of molecular interaction-based binding affinity values, protein-ligand interactions, Lipinski rule of five, functional properties and biological activities for the above compounds were also calculated by employing the appropriate bioinformatics tools. The active compounds is to reveal its potentiality by molecular docking analysis to find out its potent compound against alzheimer’s disease which was done by Lipinski's rule in docking analysis.

Results: A wide range of docking score found during molecular docking analysis. Among the compounds Eugenol, α – Farnesene, Benzene, 1, 2- dimethoxy-4-(1- propenyl) and Cyclohexane, 1, 2, 4-triethenyl is found to be a good inhibitor of 4 well-known drug targets. This is an effective lead molecule that can be used in the treatment of Alzheimer’s disease.The results of docking analysis clearly showed that Cyclohexane-1, 2, 4-triethenyl has highest binding affinity with AChE and BChE

Conclusion: Cyclohexane-1, 2, 4-triethenyl and other compounds are inhibiting of both, as it possessed best value in Molecular docking hence these are the potent anti-alzheimer's agent.

Published Date: 2022-09-29; Received Date: 2022-09-17