We employ both drug- and structure-based screening tools to systematically identify potential ligands that can specifically target proteins implicated in neurodegenerative diseases. By utilizing drug screening techniques, we assess a broad array of compounds to evaluate their efficacy in modulating the activity of these proteins, aiming to find promising candidates for therapeutic development. Additionally, our structure-based approach leverages the 3D conformation of protein targets to design and optimize ligands with high affinity and specificity. Through molecular docking, virtual screening, and computational simulations, we identify key interactions between ligands and target proteins, enabling us to refine compounds for maximum therapeutic potential. This combination of experimental and computational strategies enhances our ability to discover novel drug candidates and accelerates the drug development process, ultimately contributing to more effective and targeted treatments for neurodegeneration.
β-tibolone metabolite in complex with estrogen receptor beta.
Our drug design strategies focus on optimizing ligand binding to specific targets, aiming to enhance therapeutic efficacy. By refining the interaction between drugs and their targets, we seek to develop more potent and selective compounds for treating neurodegenerative diseases. To gain deeper insights into the pharmacological properties of potential drugs, we integrate computational tools that explore drug metabolism, binding interactions, off-target effects, and predict molecular nodes crucial for disease progression.
Through these approaches, we can analyze not only the direct interaction between ligands and their targets, but also assess the broader molecular environment within which these drugs operate. This helps us identify potential secondary pathways and off-target effects, which are vital in refining our drug design to increase both safety and efficacy. By leveraging network pharmacology, we map the protein-protein interaction networks that underlie disease mechanisms, identifying key molecular hubs that drive neurodegeneration.
Molecular dynamics studies showing the root-mean square deviation of tibolone metabolites in complex with estrogen receptor beta.
Ligand-drug screening identified ligands 142, 139 and 69 to bind with great affinity to estrogen receptor beta.