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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 ?s molecular dynamics simulations. Furthermore, we also computationally characterize the interfacial structure, directionality of ?-? 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.

SUBMITTER: Kang M 

PROVIDER: S-EPMC6261261 | biostudies-literature | 2018 Jun

REPOSITORIES: biostudies-literature

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Molecular Dynamics Simulations of Supramolecular Anticancer Nanotubes.

Kang Myungshim M   Chakraborty Kaushik K   Loverde Sharon M SM  

Journal of chemical information and modeling 20180606 6

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, an  ...[more]

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