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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

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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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  1. Chemistry Department, University of Birjand, Birjand, Iran

    Mahnaz Shahabi & Heidar Raissi

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  1. Mahnaz Shahabi
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Correspondence to Mahnaz Shahabi.

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Shahabi, M., Raissi, H. 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. J Mol Model 25, 304 (2019). https://doi.org/10.1007/s00894-019-4178-1

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