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Molecular Simulation Study of Gold Clusters for Transporting of Thioguanine Anticancer Drug in Aqueous Solution

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Abstract

To show the potential application of gold clusters as a drug delivery system, simulation results of thioguanine interaction with Aun clusters in water were discussed in this research. First, quantum mechanical calculations were used to model Aun clusters (n = 3–6), thioguanine, and thioguanine-Aun complexes, and then to investigate their properties in the aqueous medium, Monte Carlo simulations were conducted. Gas-phase calculations showed a moderately higher binding energy for thioguanine-Au3, compare to the other ones. Monte Carlo simulation results revealed that the electrostatic interactions significantly contribute to solute-water interactions in thioguanine-Aun solutions, and conversely, Van der Waals interactions are favored in Aun clusters. Free energy calculations indicated that the associated free energy is enhanced by growing the cluster size, and Au6 is an acceptable candidate for carrying thioguanine among studied clusters.

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Authors and Affiliations

  1. Department of Pharmaceutical Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

    Sepideh Ketabi

  2. Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran

    Forough Gholipour

  3. Department of Applied Chemistry, Faculty of Pharmaceutical Chemistry, Tehran Medical Sciences, Islamic Azad University, Tehran, Iran

    Mohadeseh Naderi

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  1. Sepideh Ketabi
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Ketabi, S., Gholipour, F. & Naderi, M. Molecular Simulation Study of Gold Clusters for Transporting of Thioguanine Anticancer Drug in Aqueous Solution. J Clust Sci 33, 135–143 (2022). https://doi.org/10.1007/s10876-020-01974-6

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