Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes.

Abstract:

:We report here on long-time all-atomistic molecular dynamics simulations of functional supramolecular nanotubes composed by the self-assembly of peptide-drug amphiphiles (DAs). These DAs have been shown to possess an inherently high drug loading of the hydrophobic anticancer drug camptothecin. We probe the self-assembly mechanism from random with ∼0.4 μs molecular dynamics simulations. Furthermore, we also computationally characterize the interfacial structure, directionality of π-π stacking, and water dynamics within several peptide-drug nanotubes with diameters consistent with the reported experimental nanotube diameter. Insight gained should inform the future design of these novel anticancer drug delivery systems.

journal_name

J Chem Inf Model

authors

Kang M,Chakraborty K,Loverde SM

doi

10.1021/acs.jcim.8b00193

subject

Has Abstract

pub_date

2018-06-25 00:00:00

pages

1164-1168

issue

6

eissn

1549-9596

issn

1549-960X

journal_volume

58

pub_type

信件
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