新型Ba2MnS3/rGO纳米材料在增强光催化、抗菌、A549细胞系和分子对接应用中的先进功能

IF 7.9 Q1 ENGINEERING, MULTIDISCIPLINARY

Results in Engineering Pub Date : 2025-09-02 DOI:10.1016/j.rineng.2025.107018

G. Gnanamoorthy , Zhang Xiangyam , Subramaniyan Magesh , Yuxi Guo , S. Munusamy , R. Kaviya , Gracy Jenifer Sahayanathan , P. Chermakani , Virendra Kumar Yadav , Jie Jin , Ziyang Lu

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引用次数: 0

摘要

本研究以柠檬提取物为还原剂，采用绿色水热技术制备了Ba2MnS3和Ba2MnS3/还原性氧化石墨烯纳米复合材料。通过x射线衍射（XRD）、傅里叶变换红外（FTIR）光谱、拉曼光谱、紫外-可见漫反射光谱（DRS）、场发射扫描电子显微镜（FESEM）、透射电子显微镜（TEM）、能量色散x射线光谱（EDX）、x射线光电子能谱（XPS）、布鲁诺尔-埃米特-泰勒（BET）分析和热重分析（TGA）对所制备的材料进行了全面表征。这些分析证实了它们的高相纯度，成功形成了三重硫化物，Ba2MnS3和Ba2MnS3/rGO的晶粒尺寸分别为58 nm和65 nm。Ba2MnS3/rGO纳米复合材料的带隙减小（1.5 eV），热稳定性增强，形貌转变为片状结构。可见光下的光催化研究表明，与纯Ba2MnS3相比，甲基橙（70 min内90.8%）和孔雀石绿（30 min内97.7%）的降解效率显著提高。对金黄色葡萄球菌和大肠杆菌均有较强的抑菌活性，且具有较好的最小抑菌浓度（MIC）。对A549肺癌细胞的细胞毒性评估显示IC₅0为100µg/mL，表明显着的抗癌潜力。分子对接和分子动力学模拟显示，Ba2MnS3/rGO与KRAS^G12D （-10.0 kcal/mol）和KRAS^G12C （-9.6 kcal/mol）的致癌蛋白结合稳定且高亲和力，提示具有抑制潜力。这些多功能纳米复合材料具有光催化、抗菌和抗癌的综合应用前景。

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Advanced function of Novel Ba2MnS3/rGO nanomaterials for enhanced Photocatalytic, Antibacterial, A549 cell line and Molecular docking applications

The present research presents the production of innovative Ba₂MnS₃ and Ba₂MnS₃/reduced graphene oxide (rGO) nanocomposites by a green hydrothermal technique utilizing lemon extract as a reducing agent. The developed materials went through comprehensive characterisation through X-ray diffraction (XRD), Fourier transform infrared (FTIR) spectroscopy, Raman spectroscopy, UV–Vis diffuse reflectance spectroscopy (DRS), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), energy-dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS), Brunauer-Emmett-Teller (BET) analysis, and thermogravimetric analysis (TGA). These analyses confirmed their high phase purity, successful formation of ternary sulfides, and crystallite sizes of 58 nm for Ba₂MnS₃ and 65 nm for Ba₂MnS₃/rGO. The Ba₂MnS₃/rGO nanocomposite showed a reduced bandgap (1.5 eV), enhanced thermal stability, and morphological transformation to sheet-like structures. Photocatalytic studies under visible light exhibited significantly improved degradation efficiencies for methyl orange (90.8 % in 70 min) and malachite green (97.7 % in 30 min) compared to pure Ba₂MnS₃. Antibacterial assays showed strong inhibition against Staphylococcus aureus and Escherichia coli, supported by favorable minimum inhibitory concentration (MIC) values. Cytotoxicity evaluation against A549 lung carcinoma cells showed an IC₅₀ of 100 µg/mL, indicating notable anticancer potential. Molecular docking and molecular dynamics simulations revealed stable and high-affinity binding of Ba₂MnS₃/rGO with KRAS^G12D (-10.0 kcal/mol) and KRAS^G12C (-9.6 kcal/mol) oncogenic proteins, suggesting inhibitory potential. These multifunctional nanocomposites hold promise for integrated photocatalytic, antibacterial, and anticancer applications.

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