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

High Resolution Image Download MS PowerPoint Slide 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 Zingiber officinale 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 Z. officinale 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. In silico 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.