A density functional theory study on silicon carbide and carbon nanotube (11,11) as drug delivery of Olutasidenib

In the present work, the encapsulation of Olutasidenib drug as a therapist for leukemia in nanotubes of silicon carbide (SiCNT) and carbon (CNT) as carrier drug is studied using density functional theory(DFT). The encapsulation process has been investigated by analysis of adsorption energy, natural bond orbital (NBO) analysis, density of states, and reduced density gradient (RDG). Binding affinity of Olutasidenib drug with SiCNT compared to CNT is higher basis on calculating of adsorption energies and also, the processes are exothermic. RDG analysis approved favorable interactions between Olutasidenib drug and CNT and SiCNT. Electronic contribution in DOS plots is mainly from the drug that can be approved that CNT and SiCNT as drug delivery would not effect on drug properties. The results of DFT approaches affirmed that CNT and SiCNT can be used as nanovehicles in nanomedicine.