karanmhaskedevops / homology-modling

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Project Title: Insilco 3D Structure Prediction and Physiochemical Characterization of Beta-Amyloid Protein

Introduction: Alzheimer's Disease (AD) presents a significant global health challenge, with BACE1 enzyme implicated in its onset. This project focuses on utilizing computational methods to predict the 3D structure of beta-amyloid protein, a hallmark of AD pathology, and to characterize its physiochemical properties.

Objective: The primary aim is to identify potential drug candidates targeting BACE1, crucial in AD pathogenesis. By employing in silico techniques, this project seeks to screen and analyze compounds for their binding affinity and drug-likeness, with the ultimate goal of contributing to the development of next-generation AD therapies.

Methodology:

Structure Prediction: Molecular modeling techniques are employed to predict the 3D structure of beta-amyloid protein. Pharmacophore Modeling: A multiple ligands pharmacophore model is generated using phase, enabling the screening of compounds against the four-site (ADDR) hypothesis. Compound Screening: Compounds are screened based on binding affinity, with the top candidates selected for further analysis. Drug-Likeness Assessment: Selected compounds undergo filtering for drug-likeness, evaluating parameters such as absorption, distribution, metabolism, excretion, and toxicity prediction. Results: The project identifies promising compounds with high binding affinity and favorable drug-like properties, paving the way for their potential utilization in AD drug development. Insights gained from this study contribute to the ongoing efforts to unravel the mysteries of AD pathology and facilitate the creation of innovative therapeutic interventions.

Conclusion: In silico methodologies offer a valuable approach for accelerating drug discovery processes. By combining computational techniques with biochemical knowledge, this project advances our understanding of AD pathogenesis and holds promise for the development of novel treatments to combat this devastating neurodegenerative disease.