Biocomputational Approach for the Effective Treatment Alzheimer disease (Research Article)

Author(s): Vikarahmed*, P Sharada, DBM Virupakshaih and Annapurneshwari

Abstract: Objective: Alzheimer disease is age associated cognitive brain disorder. It is irreversible progressive neurodegenerative disease where in the neurons get degenerated as the time passes by. Amyloid Precursor Protein takes a central position in causing the disease. The main objective of our studies is to inhibit the BACE1 protein. Methods: Computational biology and bioinformatics not only speed up the research but also reduce the cost thus playing a very crucial role in health care domains to treat various diseases. For current studies 108 Phytochemicals were retrieved from PubChem. Drug-likeness of these phytochemicals was evaluated by using Lipinski’s rule of five. Out of 108 only 29 Phytochemicals were able to satisfy Lipinski’s rule and Blood Brain Barrier. These 29 potential phytochemicals were taken for Docking studies. The BACE1 (5HU1) protein was retrieved from PDB. Molecular Docking was performed using PyRx software. Results: Docking results were evaluated by analyzing the binding affinities (kcal/mol). Myrcenyl acetate had the lowest binding affinity while Sakuranetin had the highest binding affinity. Conclusion: Our current studies have focused on Phytochemicals as they are anti-amyloidogenic, anti-cholinergic, anti-inflammatory, antioxidant, anti-microbial properties. They are known to inhibit the amyloid accumulation. Phytochemicals included Flavones, Flavonols, Isoflavones, Flavanols, acids, esters, phenolic compounds. Due to speed in research and cost effectiveness the Insilico approaches have achieved to take a central place in drug discovery. In our insilico study phytochemicals are taken and fit in receptor molecule (BACE1) in 3D space. PyRx, a virtual screening tool is used for docking wherein all the 3D structures of Phytochemicals such as Resveratrol, Galantamine, Berberin etc. have been docked with BACE1. Indomethacin and Sakuranetein have the highest negative value obtained from docking calculations. Thus, seeming to prove more effective in the treatment of Alzheimer’s disease.

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