Molecular docking insights: interaction mechanisms of green-synthesized iron oxide nanoparticles with bacterial proteins.

PURPOSE: This work investigates the environmentally friendly manufacture of iron oxide Nanoparticles (Fe2O3 NPs) by employing leaf extract from Morinda citrifolia (noni) as a stabilizing and reducing agent. A range of characterization methods were used to examine the chemical, structural, and morphological characteristics of the produced Nanoparticles.

METHODS

Gas chromatography-mass spectrometry (GC-MS), scanning electron microscopy (SEM), UV-Vis spectroscopy, Fourier-transform infrared spectroscopy (FTIR), and X-ray diffraction (XRD). Several bioactive components that contribute to the antibacterial properties of Morinda citrifolia leaf extract were discovered by GC-MS analysis. Evaluations were conducted on the antibacterial, antioxidant, and protein-denaturing properties of the synthesized Fe2O3 NPs. Antioxidant tests, such as phosphomolybdenum and DPPH, demonstrated strong free radical scavenging activity that varied with concentration. With the use of zone of inhibition (ZOI) and minimum inhibitory concentration (MIC) experiments, antibacterial efficiency was shown against both Gram-positive and Gram-negative bacteria.

RESULTS

Fe2O3 NPs were shown to have strong binding affinities with TasA exopolysaccharide (5OF1), outer membrane lipoprotein (1EQ7), and penicillin-binding protein (4WEJ) in a molecular docking analysis that examined their interactions with bacterial proteins. According to the docking data, Fe2O3 NPs may have an antibacterial mechanism that involves interfering with bacterial adhesion, biofilm development, and cell wall production. Their promise for biological and environmental uses was supported by toxicity assessments that showed little harm, including phytotoxicity (seed germination assay) and cytotoxicity (Allium parvum root tip mitotic division research). Overall, this work demonstrates the promise of Fe2O3 NPs as sustainable nanomaterials for medicinal and environmental applications by highlighting their antibacterial, antioxidant, and low-toxicity qualities.