Molecular Dynamics‐Aided Selection of Cu 2+ ‐Chelating Peptides

Abstract

Copper is integral to numerous biological processes, functioning as a cofactor for several vital enzymes. It is also associated with various diseases, including Wilson and Menkes diseases. Excess of Cu 2+ ions in the environment can result in health issues and ecological disturbances. Therefore, there is a pressing need for precise and efficient detection methods utilizing biosensing technologies. Peptide‐based biosensors offer high sensitivity, selectivity, and environmental safety for analyte detection. Using copper‐binding proteins from the PDB database, we identified several peptides capable of selectively recognizing Cu 2+ through molecular docking and molecular dynamics simulations. Three primary peptides were identified: MTT18, GSE13, and PSA25, all of which exhibited good affinities for Cu 2+ . Using in silico methods and various computational analytical techniques, GSE13 demonstrated the highest affinity for Cu 2+ , rendering it a promising candidate for Cu 2+ biosensing. Furthermore, we assessed the selectivity of the GSE13 peptide by exposing it to several other bivalent cations revealing a high selectivity for Cu 2+ .