Issue: Số 7 - Tháng 3 - 2026Hóa học - Công nghệ thực phẩm
Mechanistic investigation of release and recovery time of mercaptopurine utilizing gold nanoparticles as delivery carrier
Published: August 4, 2026
Abstract
This study employs density functional theory (DFT) calculations to elucidate the interaction mechanism between mercaptopurine (MP) and gold nanoparticles. Gold clusters (Auₙ, n = 2–10) were used as model systems to represent nanoparticle surfaces. Structural characteristics, thermodynamic parameters, bonding nature, and electronic properties were analyzed using the PBE functional in combination with the cc-pVTZ basis set for nonmetal atoms and cc-pVDZ-PP for gold. The results indicate that, under acidic conditions, the interaction between MP and gold clusters weakens, facilitating more rapid drug release. Specifically, the binding energies of MP–Auₙ complexes decrease significantly to a range of −8 to −12 kcal/mol in acidic environments. Furthermore, the recovery times of gold clusters to their unbound state in aqueous media are markedly shorter than in the gas phase, with the Au6⋅MP and Au8⋅MP complexes exhibiting the fastest desorption kinetics. These findings provide theoretical insights into the pH-responsive behavior of MP–gold nanoparticle systems.
Keywords
Density functional theory (DFT)gold clustersmercaptopurinerecovery time
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