In this work, an integrated in silico framework is employed to investigate the pharmacokinetic feasibility, nanocarrier-based delivery, and molecular-level inhibitory potential of four leukemia-related anticancer agents, namely hydroxyurea (HU), nitrosourea (NU), mercaptopurine (MP), and thioguanine (TG). The study combines ADMET prediction, periodic density functional theory (DFT) calculations, and molecular docking to evaluate a recently proposed two-dimensional boron-rich B₂N nanosheet as a potential drug delivery platform. ADMET analysis indicates that HU exhibits high aqueous solubility, favorable chronic tolerability, and minimal predicted ecological toxicity, supporting its suitability for long-term therapeutic use. NU shows balanced pharmacokinetic behavior and enhanced predicted central nervous system penetration, while MP demonstrates excellent oral absorption accompanied by potential long-term toxicity concerns. TG combines favorable absorption, metabolic stability, and low mutagenicity risk, highlighting its pharmacokinetic robustness among the studied agents. Periodic DFT calculations reveal stable yet reversible adsorption of all four drugs on the B₂N monolayer in aqueous environments, with adsorption energies ranging from 0.78 to 1.53 eV and pronounced electronic band gap modulation (approximately 90–100%), indicating strong electronic sensitivity and carrier–drug interaction. Protonation under acidic conditions weakens adsorption strength, supporting a pH-responsive release mechanism relevant to tumor microenvironments. Molecular docking studies against the protease of human T-cell leukemia virus type 1 (HTLV-1) demonstrate favorable binding orientations and consistent inter action patterns with key active-site residues, suggesting potential inhibitory activity, particularly in the context of HTLV-1–associated leukemia. Overall, this study positions the B₂N nanosheet as a theoretically promising nanocarrier that integrates pharmacokinetic compatibility, controlled drug adsorption–desorption behavior, and molecular target engagement within a unified computational framework
