Abstract：
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.
摘要：
绿色氧化锌纳米颗粒（ZnONPs）与细菌菌株的相互作用仍鲜有报道。进行这项工作是为了研究从芦荟（AV）叶皮提取物中提取的绿色一锅合成的ZnONPs，生物活性和分子对接研究。使用FTIR分析了NP的结构，UV-vis和EDX。形态学,使用FESEM和XRD鉴定了ZnONP的粒径和结晶度。发现ZnONPs/AV中形成的具有锋利边缘和细小颗粒尺寸的花状结构可以增强细菌抑制作用。所有测试细菌菌株的最小抑制浓度（MIC）为3.125µg/ml，细菌生长曲线取决于ZnONP的剂量。圆盘扩散的结果表明，由于AV活性成分的存在，ZnONPs/AV具有更好的抗菌效果，ZOI更大。NPs中AV活性成分与IFCM蛋白和1MWU之间的分子对接表明，结合能低(Ebind=-6.56kcal/mol和-8.99kcal/mol，分别）归因于AV的过多氢键，这极大地影响了它们与所选蛋白质的氨基酸的相互作用。最后,对浓度低于20µg/ml的生物合成ZnONP的细胞毒性测试发现对HDF细胞无毒。总的来说,ZnONP/20％AV（探针超声处理）被认为是最佳的合成选择，由于其有效的一锅法，超声处理时间短，但抗菌效果最好。
