MOLECULAR DOCKING STUDY OF SELECTED BIO-ACTIVE COMPOUNDS IN ALZHEIMER’S DISEASE USING BACE-1 (PDB ID: 5QCU)AS TARGET PROTEIN.
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Keywords
Alzheimer’s disease (AD), Bioactive compounds, Molecular Docking, Galantamine, Resveratrol, Donepezil, PyRx, Discovery studio, Binding affinity
Abstract
Alzheimer’s disease (AD) is a complex neurodegenerative disease that is characterized by the accumulation of amyloid-beta(Aβ) peptides in the brain. It is the most common type of dementia which begins with mild memory loss and leads to severe decline in one’s ability to hold adequate conversation and response with the environment. β-secretase-1(BACE-1) is a key enzyme involved in the production of Aβ peptides, making it an attractive target for drug discovery in AD treatment. Herein, this study aimed to investigate the anti-alzheimer’s potential of selected bioactive compounds against BACE-1 protein.Molecular docking was employed using PyRx and Biovia Discovery Studio software to predict potential selected bioactive antagonists and non-covalent interactions between the selected ligands, standard drugs and the target protein. BACE-1 target protein was docked with ligands namely; Tacrine, Harmine, Coumarin, Berberine, Indole, Resveratrol, Huperzine, 3-chloro-R(2),C(6)-bis(4fluorophenyl)-3-methylpipiridin-4-one (CFMP), and the standard alzheimer’s drugs namely; Donepezil and Galantamine after which the ligand with the best binding affinity was determined. The docking result from this study revealed Resveratrol as the ligand with the best binding affinity when docked with the selected Alzheimer’s target proteins.
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Ashish B. Gulwe
Swami Ramanand Teerth Marathwada University, Sub Campus,School of Technology Latur 413531, (MS) India.
Ebube S.Chidera
Department of Biochemistry, Faculty of Science, Lagos State University, Ojo, Nigeria,
Awote O.Kayode
Department of Biochemistry, Faculty of Science, Lagos State University, Ojo, Nigeria,
Ajay N.Ambhore
Padmabhushan Dr. Vasantraodada Patil Mahavidyalaya, Tasgaon Dist. Sangli(MS) India