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

• Ba 2 MnS 3 doped rGO was prepared by convenient methods. • These materials were well photocatalytic performance in MO and MG dyes. • Enhanced A549 cell line (Lung Carcinoma Epithelial cells) cytotoxicity studies. • Moreover, acquired better Antibacterial and Molecular docking investigations. The present research presents the production of innovative Ba 2 MnS 3 and Ba 2 MnS 3 /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 Ba 2 MnS 3 and 65 nm for Ba 2 MnS 3 /rGO. The Ba 2 MnS 3 /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 Ba 2 MnS 3 . 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 Ba 2 MnS 3 /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.