Molecular Dynamics in drug design and diagnostic agents development
Neurodegenerative diseases (such as Alzheimer's and Parkinson's) that affect millions of people, are related by the aggregation of the peptide into nanoassemblies known as amyloid fibrils. Our research is focused on understanding the driving force for this aggregation and the design of small molecules to prevent it.
As a result of this analysis, we found which small molecules and mutations lead to the fastest disaggregation of the ten hexapeptides, as shown on the Figure. This knowledge could contribute to the rational design of more efficient amyloid inhibitors and amyloid-specific biomarkers for diagnostic purposes.
Qualitative Structure-Activity Relationships and virtual screening studies (including docking and molecular dynamic simulation) are being planned for further understanding of the structural requirements and for the discovery of the new inhibitor compounds.