Phytochemical Profiling, Molecular Docking, ADMET Analysis of <i>Zingiber Officinale</i> Peel Extract for the Biogenic Synthesis of ZnO and Fe-Doped ZnO Nanoparticles with Antibacterial and Photocatalytic Potential

Industrial dye effluents are the predominant source of water pollution, while the increasing prevalence of bacterial infections poses a serious public health threat. Nanoparticles offer promising avenues for addressing these challenges. Therefore, this study sought to synthesize ZnO (ZNP) and Fe-doped ZnO (F-ZNP) nanoparticles using <i>Zingiber officinale</i> peel extract and investigate their antimicrobial and photocatalytic potential, along with molecular insights into the antibacterial activity of phytochemicals through in silico studies. Phytochemical profiling of the <i>Z. officinale</i> peel extract was performed using gas chromatography-mass spectrometry (GC-MS). The physicochemical characteristics of the biogenic ZNP and F-ZNP were analyzed using X-ray diffraction (XRD), scanning electron microscopy (SEM), UV-visible (UV-vis) spectroscopy, and thermogravimetric and differential thermal (TG/DT) analyses. <i>In silico</i> analysis of phytochemicals was performed to assess their interactions with bacterial proteins (GyrB and FabH) and to predict their pharmacokinetic properties. XRD analysis confirmed the hexagonal wurtzite structure with a mean crystallite size of 31.92 nm for ZNP and 23.49 nm for F-ZNP. SEM micrographs revealed a flake-like morphology with an average particle size of 47 and 35 nm for ZNP and F-ZNP, respectively. UV-vis spectroscopy revealed absorption edges at 363 and 369 nm, with corresponding band gaps of 3.15 and 3.10 eV for ZNP and F-ZNP, respectively. TG/DT thermographs demonstrated excellent thermal stability, with minimal weight loss of only 2.70% for ZNP and 5.21% for F-ZNP up to 800 °C. The dynamic light scattering technique revealed hydrodynamic diameters of ∼433 nm (ZNP) and ∼422 nm (F-ZNP) with minor aggregation. Zeta potentials of +7.27 mV (ZNP) and +17.44 mV (F-ZNP) indicated low and improved colloidal stability, respectively, demonstrating enhanced dispersibility upon Fe doping. The biogenic ZNP exhibited a moderate methylene blue degradation rate of 56.24%, while F-ZNP resulted in an outstanding photocatalytic degradation rate of 91.39% within 120 min. Moreover, F-ZNP demonstrated excellent photocatalytic reusability, maintaining a high performance (∼78%) even after three cycles. The biogenic ZNP and F-ZNP exhibited substantial antibacterial activity against both Gram-positive and Gram-negative bacterial strains, showing a zone of inhibition of 10 to 16 mm. These results were corroborated by favorable binding affinity with bacterial proteins -7.2 to -5.0 kcal/mol), and the bioactive molecules were safe based on ADMET analysis. Moreover, both ZNP and F-ZNP exhibited excellent biocompatibility with hemolysis percentages remaining below 2% across all tested concentrations (25-400 μg/mL). Notably, F-ZNP demonstrated slightly enhanced hemocompatibility compared to ZNP. Therefore, our findings suggest a facile and sustainable route to synthesize ZNP and F-ZNP using the ginger peel extract, focusing on their safe application in antibacterial therapy and wastewater treatment.