Adsorption mechanism of Palbociclib anticancer drug on two different functionalized nanotubes as a drug delivery vehicle: A first principle’s study

[Display omitted] •The structural, electronic, adsorption and thermodynamic properties of drug with nanotubes in is investigated.•The results revealed the nature of PLB drug adsorption on the functionalized nanotubes are physical and exothermic.•The adsorption behavior and long distance bonds indicate that drug release may occur easier for f-SWSiNT than f-SWCNT.•The thermal stability of PLBo⊥CNT and PLBiSiNT configurations are better due to well agreement of ΔG and ΔH with Ead.•An alternative and better approach of the f-SWSiNT-based drug delivery vehicles. Different methods have been developed to improve the effectiveness of cancer treatment, tackling the resistance and toxicity of anticancer drugs. The electronic, structural, morphological, and thermodynamic properties of the functionalized single-walled carbon nanotube (f-SWCNT) and functionalized single-walled silicon nanotube (f-SWSiNT) interacted with Palbociclib (PLB) drug in vacuum and water for different possible configurations are theoretically investigated. The structures of the nanotubes are found stable and adsorption prospects of PLB drug on the functionalized nanotubes are investigated in detail. The structural parameters and adsorption characteristics indicate that drug release is more feasible for f-SWSiNT than f-SWCNT in both vacuum and water. The thermal stability of PLB drug configured perpendicular to functionalized single-walled silicon nanotube (PLBo⊥f-SWCNT) and placed inside the single-walled silicon nanotube (PLBiSWSiNT) are explored by monitoring enthalpy changes (ΔHad), Gibbs free energy (ΔGad) and adsorption energy (Ead). The Hirshfeld charge analysis pointed out that the nanotubes are electron donors whereas drug is acceptor for the studied configurations. The findings of this study demonstrated the likelihood of using f-SWSiNT as a biological vehicle for drug carriage applications.