Graphene oxide functionalized metalloporphyrins as advanced antimicrobial nanomaterials with integrated synthesis,...

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, ¹H 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.