A representative model of nickel-decorated fullerene (C19Ni) was investigated in this work for the adsorption of tespa (TESPA) anticancer towards approaching the drug delivery purposes. The singular and bimolecular models were stabilized by density functional theory (DFT) calculations to yield two complexes of TESPA@C19Ni models, TN and TS. The models were in a reasonable adsorption strength and their features showed benefits of such complex formations for approaching a carrier role fullerene. Frontier molecular orbitals were analyzed and atomic features were evaluated to reach a point of employing the investigated models in the drug delivery processes. One important observation of this complex model was movement of all frontier molecular orbitals to the fullerene side and the other point was the significant effects of adsorption process of those atoms of TESPA in a direct communication with the fullerene. Accordingly, the dominant role of fullerene was highlighted for the purpose of this work.
Keywords: Adsorption; Anticancer; DFT; Fullerene; Tespa; Thiotepa.
© 2022. The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature.