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The unique features of zinc oxide nanosheet (ZnONS) as an appropriate platform for Flutamide molecule was considered by means of density functional theory (DFT) framework with van der Waals (vdW) approximation via Perdew–Burke–Ernzerhof variant of the generalized gradient approximation (PBE-GGA) method along with double zeta polarization (DZP) basis set. The most stable model of interaction between Flutamide molecule and ZnONS is specified and adsorption energies (E ads) are assessed. In energetically favorable configuration, O atoms of –NO2 group of Flutamide interacts with a Zn atom of the ZnONS at 2.11 A with Eads of −20.616 kcal mol−1 . We have scrutinized charge analysis between species involved through famous Mulliken, Hirshfeld and Voronoi approaches. Furthermore, we have examined the density of states (DOS) and the projected density of states (PDOS) for the energetically favorable model to explore the interaction of the drug molecule with the ZnONS. Besides, quantum molecular descriptors (QMD) are also analyzed upon interaction of drug molecule on ZnONS. To deeper knowledge the details of the interaction between the Flutamide and the ZnONS, Quantum Theory of Atoms in Molecules (QTAIM) calculations are implemented. The values of ▽ 2 ρ(BCP) and H(BCP) for (Flutamide)O⋯Zn(ZnONS) at the most stable configuration are positive and G/|V| is greater than 1, it denotes the non-covalent interaction between Flutamide with ZnONS. The DFT calculation based on molecular dynamics (MD) approach are utilized to acquire a better understand into the nature of the Flutamide drug and ZnONS interactions. The MD outcomes demonstrate that when the Flutamide molecule takes longer time to link with ZnONS, the Flutamide/ZnONS complex becomes stable. Moreover, after Flutamide molecule adsorption phenomenon the electrical conductivity generates an electrical signal. The outcomes affirmed the potential of a ZnONS as a drug delivery system (DDS) for drug molecule to remedy cancer and may be an appropriate sensor for the Flutamide drug detection.

First-principles van der Waals density functional (vdW-DF) calculation using GGA/PBE functional and DZP basis set implemented in the SIESTA package was carried out to investigation the encapsulation of penicillamine drug into the both armchair and zigzag single wall carbon nanotubes (SWCNTs). The results reveal that the drug encapsulated inside the CNT cavity is weakly bounded. The obtained results of binding energies indicated that incorporation of drug is favored inside the zigzag SWCNTs compared with armchair counterparts. We address here the role of vdW interaction for penicillamine drug when inclusion in the CNTs. It worth mentioning that encapsulation of vdW forces can be effects on the binding properties. The electronic structures and Mulliken charge population are analysed for the energetically most favorable complexes which shows that encapsulated penicillamine changes slightly the electronic properties of SWCNTs and trivial charges are transferred from drug to CNTs during encapsulation process. Global reactivity descriptor values such as electronegativity ( χ ), global hardness ( η ), global softness (S), electronic chemical potential ( μ ), and electrophilicity index ( ω ) were calculated. We anticipated that these findings supply the new way and value information for help in the experimental study and future applications.