Theoretical Investigation of Hydroxyurea Adsorption on GaSe, InSe, MoSe2 and WTe2 for Emerging Nanodrug-Delivery Systems

Abstract

          Hydroxyurea (HU) is a significant antineoplastic agent, however its effectiveness is limited by nonspecific administration and systemic toxicity.  Two-dimensional (2D) chalcogenide monolayers provide a compelling approach for precise and regulated drug release due to their extensive surface area, adjustable band topologies, and chemical resilience.  This work used density functional theory (DFT) to examine the adsorption of HU on the surfaces of GaSe, InSe, MoSe₂, and WTe₂, assessing their viability as nanocarriers.  The calculated adsorption energies vary from - 0.80 eV to -1.20 eV, indicating thermodynamically favorable and stable physisorption with little lattice distortion.  HU@MoSe₂ demonstrates the most robust association and the protracted recovery duration (10⁸ s), indicating its appropriateness for continuous release, while HU@InSe displays the lowest adhesion and the briefest desorption time (10¹ s), advantageous for rapid-response sensing.  Upon adsorption, the band gap diminishes somewhat (up to about 1%) and the work function improves marginally (up to approximately 1.5%), signifying improved surface sensitivity without compromising semiconducting properties.  The global reactivity indices further validate the equilibrium of hardness and electrophilicity across all compounds. These results demonstrate a definitive association between adsorption energetics and electrical modulation in HU–chalcogenide complexes.  The results provide a theoretical basis for the forthcoming experimental advancement of biocompatible, intelligent, and electrically sensitive nanocarriers that may enhance the delivery and safety of hydroxyurea in cancer treatment.