The Interaction of Supramolecular Anticancer Drug Amphiphiles with Phospholipid Membranes.

ABSTRACT: The shape of drug delivery vehicles impacts both the circulation time and the effectiveness of the vehicle. Peptide-based drug amphiphiles (DAs) are promising new candidates as drug delivery vehicles that can self-assemble into shapes such as nanofilament and nanotube (diameter ~ 6-10 nm). The number of conjugated drugs affects the IC50 of these DAs, which is correlated to the effective cellular uptake. Characterizing and optimizing the interaction of these DAs and their assemblies with the cellular membrane is experimentally challenging. Long-time molecular dynamics can determine if the DA molecular structure affects the translocation across and interaction with the cellular membrane. Here, we report long-time atomistic simulation on Anton 2 (up to 25 μs) of these DAs with model cellular

SUBMITTER: Tang PK 

PROVIDER: S-EPMC8010983 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature