Elucidating Solution Structures of Cyclic Peptides Using Molecular Dynamics Simulations.

ABSTRACT: Protein-protein interactions are vital to biological processes, but the shape and size of their interfaces make them hard to target using small molecules. Cyclic peptides have shown promise as protein-protein interaction modulators, as they can bind protein surfaces with high affinity and specificity. Dozens of cyclic peptides are already FDA approved, and many more are in various stages of development as immunosuppressants, antibiotics, antivirals, or anticancer drugs. However, most cyclic peptide drugs so far have been natural products or derivatives thereof, with de novo design having proven challenging. A key obstacle is structural characterization: cyclic peptides frequently adopt multiple conformations in solution, which are difficult to resolve using techniques like NMR spectroscopy

SUBMITTER: Damjanovic J 

PROVIDER: S-EPMC8340081 | biostudies-literature | 2021 Feb

REPOSITORIES: biostudies-literature