ArticleJournal of molecular modeling2026
Comparative DFT investigation of glutathione-mediated drug release from
Article in Journal of molecular modeling, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
contextThe rational design of metal nanoparticle-based drug delivery systems requires understanding not only drug loading but also intracellular drug release mechanisms. By computing the thermodynamic feasibility of glutathione (GSH)-mediated competitive displacement of four anticancer drugs-5-fluorouracil (5-FU), 6-mercaptopurine (6-MP), hydroxyurea (HU), and cytarabine (Ara-C)-from icosahedral
methodsGeometry optimizations were performed using the GFN2-xTB and GFN1-xTB Hamiltonians with ALPB implicit solvation for water, implemented in the xTB 6.7.1 program. An adaptive convergence strategy with elevated electronic temperatures (up to 5000 K Fermi smearing) was employed for metal-containing systems. Single-point energies were computed at the B3LYP-D4/def2-TZVP level with CPCM (water) solvation and RIJCOSX acceleration using ORCA 5.x. Basis set superposition error was evaluated via the counterpoise method. Functional validation was performed at the PBE0-D4/def2-TZVP level. Approximate Gibbs free energy corrections were obtained from xTB frequency calculations. Icosahedral
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