International Journal For Multidisciplinary Research

E-ISSN: 2582-2160   •   Impact Factor: 9.24

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Computational Identification And Evaluation Of Potential BACE1 Inhibitors For Alzheimer's Disease Via Molecular Docking And Dynamics Simulations

Author(s) Mr. Kunal Bombe, Ms. Vaibhavi Bade, Ms. Prachiti Bhagat, Ms. Sonali Boba, Mr. Akash Chate, Prof. Geeta Sahu
Country India
Abstract Alzheimer`s disease (AD) is a progressive neurodegenerative brain disorder characterized by cognitive decline, memory impairment, and neuropathological features such as amyloid-beta (Aβ) plaque accumulation and neurofibrillary tangles. The chances of Alzheimer's disease increase with age, and it is thought to affect about 4-8% of the population in elderly people. The β-secretase enzyme BACE1 plays a very crucial role in Aβ peptide formation or the amyloidogenic pathway, making it a crucial therapeutic target. In this study, in silico study methods, including virtual screening, molecular docking, and molecular dynamics (MD) simulations, were used to identify the potential BACE1 inhibitors. A compound library of about 77,000 CNS-permeable molecules was utilized. Following ADME filtering and applying Lipinski`s rule of five, 86 candidate ligands were selected. Molecular Docking using Auto Dock Vina identified five potent compounds with high binding affinities to BACE1 (PDB ID: 6EQM), with compound five showing the most favourable interactions with key active site residues. The compound was further subjected to a 10 ns MD simulation using GROMACS, demonstrating stable binding interactions. The study highlights the potential of computational approaches in the discovery of novel BACE1 inhibitors for the treatment of Alzheimer`s Disease.
Keywords Alzheimer`s disease, Molecular docking, Virtual screening, Molecular dynamics
Field Medical / Pharmacy
Published In Volume 7, Issue 3, May-June 2025
Published On 2025-05-16
DOI https://doi.org/10.36948/ijfmr.2025.v07i03.44754
Short DOI https://doi.org/g9kftd
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