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 Å with E_ads 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 ▽²ρ(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.

氧化锌纳米片（ZnONS）作为氟他胺分子的合适平台的独特特征被认为是通过密度泛函理论（DFT）框架与范德华（vdW）近似通过广义梯度近似的Perdew-Burke-Ernzerhof变体（ PBE-GGA) 方法以及双 zeta 极化 (DZP) 基组。指定了氟他胺分子和 ZnONS 之间最稳定的相互作用模型，并评估了吸附能 (E _ads )。在能量有利的构型中，氟他胺的 –NO2 基团的 O 原子与 ZnONS 的 Zn 原子在 2.11 Å 处相互作用，E _ads为 -20.616 kcal mol ^-1. 我们通过著名的 Mulliken、Hirshfeld 和 Voronoi 方法仔细检查了所涉及物种之间的电荷分析。此外，我们已经检查了状态密度 (DOS) 和状态密度 (PDOS) 的能量有利模型，以探索药物分子与 ZnONS 的相互作用。此外，还分析了药物分子在 ZnONS 上的相互作用的量子分子描述符（QMD）。为了更深入地了解氟他胺和 ZnONS 之间相互作用的细节，实施了分子中原子的量子理论 (QTAIM) 计算。▽ ²的值(Flutamide)O⋯Zn(ZnONS) 的 ρ(BCP) 和 H(BCP) 在最稳定的构型下为正值且 G/|V| 大于 1，表示氟他胺与 ZnONS 之间存在非共价相互作用。基于分子动力学 (MD) 方法的 DFT 计算用于更好地了解氟他胺药物和 ZnONS 相互作用的性质。MD 结果表明，当氟他胺分子需要更长的时间与 ZnONS 连接时，氟他胺/ZnONS 复合物变得稳定。此外，在氟他胺分子吸附现象后，导电性产生电信号。结果肯定了 ZnONS 作为药物分子治疗癌症的药物递送系统 (DDS) 的潜力，并且可能是氟他胺药物检测的合适传感器。