Graphene oxide functionalized metalloporphyrins as advanced antimicrobial nanomaterials with integrated synthesis, characterization and molecular docking evaluations

This study reports the synthesis and doping of reduced graphene oxide (rGO) with metalated porphyrins-nickel [Ni-t(OH) 4 -Por] (M1-Por), zinc [Zn-t(OH) 4 -Por] (M2-Por), and manganese [Mn-t(OH) 4 -Por] (M3-Por) to develop reduced graphene oxide–porphyrin nanocomposites (rGO-M1-Por, rGO-M2-Por, and rGO-M3-Por). These nanocomposites were thoroughly characterized using UV–Vis, FT-IR, 1 H NMR, PXRD, and SEM techniques, and their remarkable antimicrobial activity was further supported by insilico molecular docking studies. The antimicrobial efficacy of the metalloporphyrins (M1-Por, M2-Por, and M3-Por) and their hybrids (rGO-M1-Por, rGO-M2-Por, and rGO-M3-Por) was assessed against various bacterial strains ( Staphylococcus aureus , Bacillus subtilis , Enterococcus faecium gram-positive strains, Klebsiella pneumonia , and Escherichia coli gram-negative strains) and fungal strains ( Aspergillus niger and Candida albicans ). Among the metalloporphyrin complexes, (M3-Por) exhibited the highest activity, attributed to the redox-active Mn(II) center and its strong binding affinity (− 10.54 kcal/mol) through multiple hydrogen bonds. Hybrid nanocomposites demonstrated superior bioactivity, with (rGO-M3-Por) achieving the lowest binding energy (− 14.39 kcal/mol) and extensive hydrogen bonding with ARG24 and ARG27. Molecular docking and dynamics simulations with S. aureus nucleoside diphosphate kinase revealed stable interactions involving hydrogen bonding, π–π stacking, and hydrophobic contacts. Furthermore, insilico ADMET studies indicated good drug-likeness, non-toxicity, and potential for safe oral administration.