Krasnow Institute > Monday Seminars > Abstracts

Molecular Dynamics Simulations of Anti-aggregation Effect of NSAID Molecules

Dmitri Klimov
Associate Professor
Department of Bioinformatics and Computational Biology
George Mason University

The talk will describe our recent molecular dynamics simulations probing the impact of two NSAID ligands, ibuprofen and naproxen, on the growth of Abeta fibrils implicated in Alzheimer’s disease.  We show that binding of these drugs to Abeta fibrils destabilizes their structure. Ibuprofen and naproxen anti-aggregation effect is explained by their competition with incoming Abeta peptides for the same binding site located on the fibril edge. We also explain why naproxen demonstrates in the experiments stronger binding affinity to Abeta species than ibuprofen, yet it shows weaker anti-aggregation effectiveness. Implications for the development of new anti-aggregation molecular agents are discussed.

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