Propene-bridged cyanurate tetramers decorated on carbon nanosheets with antibacterial activity: insights from molecular modeling and in vitro studies

Abstract

The increasing antibiotic resistance owing to the limitations of current antibiotics accentuates the imperative need for a trailblazing antibacterial therapy. Their unique physicochemical attributes make propene-bridged cyanurate tetramers decorated on carbon nanosheets (CNHs) promising materials for biomedical applications. In this study, we synthesized CNHs using cyanuric acid as the dopant and glycerol and sulphuric acid as the precursors and investigated their antibacterial activity against prominent bacterial strains, Escherichia coli and Staphylococcus aureus. By conducting in vitro experiments, we assessed the antibacterial efficacy of these materials. Additionally, by performing in silico molecular docking analysis, we unraveled the intricate interactions between CNH materials and their targets in bacterial cells. These studies confirmed the profound antibacterial effectiveness of CNHs against both the bacterial strains. In addition, molecular dynamics simulation of total 3 μs revealed the interaction of CNHs with the enzymes GlmU of E. coli and MurE of S. aureus, which are responsible for bacterial cell wall synthesis, resulting in the inhibition of bacterial growth. These findings manifest the potential of the CNH as a promising antibacterial agent. The unique physicochemical properties of the CNH, coupled with antibacterial activity, substantiate their promising roles across an expansive array of biomedical applications, prominently inclining towards the combat against debilitating bacterial infections.