Insights into the Interactions of Peptides with Monolayer-Protected Metal Nanoclusters

Monolayer-protected atomically precise metal nanoclusters (MPC) are an important class of molecules that have potential applications in catalysis, imaging, and drug delivery. Recent studies have shown that peptide-based drugs can be complexed with MPCs to avoid enzymatic degradation and get delivered to targeted cells. Although the MPCs potential role in imaging and drug delivery processes have been studied, for their impactful use, specific molecular interactions between MPCs and biomolecules, mainly proteins and peptides should be explored in detail. In this work, we have carried out atomistic molecular dynamics simulations to investigate the interactions between Au-based MPCs and an anticancer peptide, melittin. The MEL peptides get attached to the MPCs surface by the formation of multiple hydrogen bonds between the peptide amino acid residues with MPCs ligands. Additionally, the positively charged residues such as Lys and Arg, the Trp, and the N-terminal of the peptide anchor strongly to the MPC core playing a crucial role in the peptide’s overall stabilization on the MPC surface.