ArticleJournal of molecular modeling2019
Assessment of dynamical properties of mercaptopurine on the peptide-based metal-organic framework in response to experience of external electrical fields: a molecular dynamics simulation.
Article in Journal of molecular modeling, 2019. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 4 papers.
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Who cites it
4 citing papers in PubMed, 15 citations in OpenAlex.
- The Application of Metal-Organic Frameworks as Drug Delivery Systems: From the Perspective of Molecular Dynamics Simulations.MedComm · 2026Review
- Biomedical Applications of Metal-Organic Frameworks Revisited.Industrial & engineering chemistry research · 2025Review
- MOFs for next-generation cancer therapeutics through a biophysical approach-a review.Frontiers in bioengineering and biotechnology · 2024Review
- Metal-Organic Frameworks for Liquid Phase Applications.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2021Review
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
In this work, the effect of the external electric field (EF) on the drug delivery performance of peptide-based metal-organic framework (MPF) for 6-mercaptopurine (6-MP) drug is investigated by means of the molecular dynamics (MD) simulations. It is found that the strength interaction of drug molecule with MPF is decreased under the influence of the electric field. In other words, the adsorbed drug molecules have more tendencies for the interaction with the porous nanostructure in the absence of EF. According to the radial distribution function (RDF) patterns, the probability of finding drug molecules in terms of the intermolecular distance with respect to the MPF surface is lowest during the high field strength. As the EF strength increases, the spread of drug molecules around MPF results in high dynamics movement and further more diffusion coefficient of drug molecule in the simulation system. This result emphasizes the weak intermolecular interaction of drug molecules with MPF with the application of EF. Assessment of dynamical properties of 6-mercaptopurine in the presence of EF with various strengths reveals that the applied electric field can act as a trigger on liberation behavior of drug from the porous nanostructure.
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