Green synthesis of ZnO nanoparticles: <i>in-silico</i> and <i>in-vitro</i> assessment of anticancer and antibacterial activity and biomolecule (DNA) binding analysis

The zinc oxide nanoparticles (ZnO NPs) were synthesized by a green chemistry approach utilizing <i>Stachys schtschegleevii</i> Sosn.) <i>S. schtchegleevii</i> (extract, aims to innovate by employing environmentally friendly techniques. The production of ZnO NPs was confirmed by FT-IR, zeta potential, TEM, SEM-EDX, DLS and ultraviolet-visible techniques. The antibacterial potency of the ZnO NPs was evaluated toward pathogenic strains of <i>E. coli</i> and <i>S. aureus.</i> The antibacterial efficacy of this NPs against the selected bacteria followed the sequence: <i>S. aureus</i> > <i>E. coli.</i> The results of the MTT assay indicate that ZnO NPs have significant anticancer potential against the MCF-7 cell line. Furthermore, the synthesized ZnO NPs demonstrate a stronger inhibitory effect compared to the extract on the cancer cell line. To find out the potential of ZnO NPs as therapeutics, interaction process with calf-thymus DNA (ct-DNA) was performed by using absorption, and fluorescence studies. The evaluation of the fluorescence spectra and UV-visible absorption showed a satisfactory association of the ZnO NPs with ct-DNA. Besides, to clarify the binding interactions of ZnO NPs with the enzymes and ct-DNA, molecular docking simulation was performed. The molecular docking' results show a well compromise with our experimental results. In total, the present investigation employs ZnO NPs synthesized through green methods as an efficient strategy for the purpose of the potentiation of anticancer and antibacterial activities in a biocompatible manner.