Enhanced binding interaction and antibacterial inhibition for nanometal oxide particles activated with Aloe Vulgarize through one-pot ultrasonication techniques

[Display omitted] •Nanoparticles with flower-like structure and fine size of particulates have better antimicrobial effect compared to flake-like and spherical morphologies.•Microorganisms’ growth affected by the destruction of cell integrity, formation of ROS and release of Zn2+ ions.•Strong hydrogen bond between the NPs and β-lactamase of E. coli and MRSA were found due to low binding energy in the molecular docking.•ZnO NPs/20% AV prepared using probe sonication method is considered as the best synthesis option in this study. The interaction of green zinc oxide nanoparticles (ZnO NPs) with bacterial strains are still scarcely reported. This work was conducted to study the green-one-pot-synthesized ZnO NPs from the Aloe Vulgarize (AV) leaf peel extract assisted with different sonication techniques followed by the physicochemical, biological activities and molecular docking studies. The NPs structure was analyzed using FTIR, UV–vis and EDX. The morphology, particle size and crystallinity of ZnO NPs were identified using FESEM and XRD. It was found that the formed flower-like structure with sharp edge and fine size of particulates in ZnO NPs/AV could enhance the bacterial inhibition. The minimum inhibitory concentration (MIC) for all the tested bacterial strains is at 3.125 µg/ml and the bacterial growth curve are dependent on the ZnO NPs dosage. The results of disc diffusion revealed that the ZnO NPs/AV possess better antibacterial effect with bigger ZOI due to the presence of AV active ingredient. The molecular docking between active ingredients of AV in the NPs with the protein of IFCM and 1MWU revealed that low binding energy (Ebind = -6.56 kcal/mol and −8.99 kcal/mol, respectively) attributes to the excessive hydrogen bond from AV that highly influenced their interaction with the amino acid of the selected proteins. Finally, the cytotoxicity test on the biosynthesized ZnO NPs with concentration below 20 µg/ml are found nontoxic on the HDF cell. Overall, ZnO NPs/20 % AV (probe sonication) is considered as the best synthesis option due to its efficient one-pot method, short sonication time but own the best antibacterial effect.