Work

Unveiling Interactions of a Peptide-Bound Monolayer-Protected Metal Nanocluster with a Lipid Bilayer

Year: 2025

Type: article

Abstract: Monolayer-protected atomically precise nanoclusters (MPCs) are potential candidates for drug delivery because of their unique, versatile, and tunable physiochemical properties. The rational design of nano-sized drug carriers relies on a deep understanding of their molecular-level interactions with cell membranes and other biological entities. Here, we applied coarse-grained molecular dynamics and umbrella sampling simulations to investigate the interactions between the Magainin 2 (MG2)-loaded $Au_{144}(MPA)_{60}$ nanocluster (MG2-MPC) and model anionic tumor cell membrane. Electrostatic interactions between MPC ligands and MG2's positively charged residues with the polar head groups of lipids play a crucial role in the adhesion of the MG2-MPC complex to the membrane surface. Furthermore, MG2-MPCs self-assemble in the linear trimeric supramolecular aggregate on the bilayer surface indicating a possible mechanism of MPC's action in peptide delivery to the membrane.

Source: The Journal of Physical Chemistry Letters

DOI: 10.1021/acs.jpclett.5c00548

Authors: Soumya Mondal, Tarak Karmakar

Institution: Indian Institute of Technology Delhi

Language: English

Topic: Nanocluster Synthesis and Applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

SDG: Good health and well-being

Open Access status: green

Funder: Indian Institute of Technology Delhi