In Vitro and In Silico Analysis of Iron Oxide Nanoparticles from Anastatica hierochuntica

Amidst the demand for innovative therapeutic solutions, this study investigates the synthesis of iron oxide nanoparticles (IONPs) from aqueous extract of Anastatica hierochuntica (A. hierochuntica) to explore their potential in antimicrobial, antioxidant, and anti-cancer applications. Utilizing a green chemistry approach, the nanoparticles were synthesized and characterized using different techniques including UV–visible spectroscopy, Fourier-transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), zeta size analysis, and scanning electron microscopy (SEM). The biosynthesized nanoparticles exhibited potent antibacterial activity with a minimum inhibitory concentration (MIC) of 15 µg/mL against Bacillus subtilis. Significant antioxidant activity was observed with an IC₅₀ value of 45 µg/mL in the DCF-DA assay indicating their free radical scavenging capabilities. The biosynthesized IONPs showed promising anti-cancer activity in vitro, with an IC₅₀ value of 30 µg/mL in the human breast cancer cell line MCF-7, inducing apoptosis as confirmed by DNA fragmentation and ROS assays. Molecular docking studies further revealed strong binding affinities between the nanoparticles and key bacterial proteins as well as target enzymes involved in cancer progression assessing their potential mechanism of action. These findings highlight the potential of A. hierochuntica derived iron oxide nanoparticles as multifunctional therapeutic agent with strong applications in antimicrobial, antioxidant, and anti-cancer therapies. Future research should focus on exploring the in vivo efficacy and safety profile of these nanoparticles while focusing on the in silico studies to optimize their design and predict interactions.