Molecular Simulation Study of Gold Clusters for Transporting of Thioguanine Anticancer Drug in Aqueous Solution
| Autor: | Sepideh Ketabi, Forough Gholipour, Mohadeseh Naderi |
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| Rok vydání: | 2021 |
| Předmět: |
Aqueous solution
Chemistry Binding energy Monte Carlo method Nanochemistry Molecular simulation 02 engineering and technology General Chemistry 010402 general chemistry 021001 nanoscience & nanotechnology Condensed Matter Physics Electrostatics 01 natural sciences Biochemistry 0104 chemical sciences symbols.namesake Chemical physics Drug delivery symbols General Materials Science van der Waals force 0210 nano-technology |
| Zdroj: | Journal of Cluster Science. 33:135-143 |
| ISSN: | 1572-8862 1040-7278 |
| DOI: | 10.1007/s10876-020-01974-6 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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