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By applying periodic DFT computations, the possible employment of BC 3 nanotube (BC 3 NT) as a drug delivery system (DDS) for Thiotepa (TPA) anticancer medicine has been examined. Quantum mechanics computations by the B3LYP-6-31 +G(d,p) method with dispersion correction including to be used for calculation the details of electronic, geometric, and energetic features of the interactions between TPA drug and BC 3 NT. The appropriate orientation for the TPA interacting with BC 3 NT has been assessed and adsorption energies (ΔE ad ) have been computed. The band distance of S and B atom in complex C 2 is about 1.89 Å, also the value of ΔE ad of - 29.83 kcal/mol in most stable compounds. By applying frontier molecular orbital analysis, it has been assessed that during stimulation, TPA medicine performs as HOMO and delivers the charge towards the LUMO, i.e., BC 3 NT. In the aqueous phase, the λ max of BC 3 NT-AP complex is blue-shifted by 36 nm. Drug delivery to the specific cells after protonation has been studied, due to the point that cancer cells have lower pH than others. The value of computed solvation energy (ΔE solvation ) shows the solubility BC 3 NT@TPA system in the water phase. The effects of the present investigation verified the ability of BC 3 NT as a drug delivery agent for TPA in the treatment of cancer., Competing Interests: Declaration of Competing Interest The authors declare that they have no known competing financial interests or personal relationships that could have appeared to influence the work reported in this paper., (Copyright © 2022 Elsevier B.V. All rights reserved.)