Molecular docking and DFT analyses of magnetic cobalt doped MoS2 and BN nanocomposites for catalytic and antimicrobial explorations

Amongst 2D materials beyond graphene, MoS2 and BN are considered potentially strong candidates for use in numerous ecological technologies such as treatment of polluted water and protection against bacterial infections. With these prospects in mind, nanocomposite was employed in this study as a remedy for problems related to environmental health. Nanocomposites of both host materials (MoS2 and BN) were synthesized via applying liquid-phase exfoliation (LPE) strategy towards their bulk counterparts. In order to enhance its catalytic and antibacterial ability, host materials were doped with cobalt (Co) which serves as transition metal. This dopant was selected due to its band-less and charge facilitation characteristics. A hydrothermal approach was employed to prepare 4 and 8 wt.% concentrations of Co to synthesize doped samples. Several characterization techniques combined with Density Functional Theory (DFT) were engaged for the evaluation of chemical, structural, electrical, morphological, and finally optical features of the synthesized products. The formation of 2H-phase of MoS2 and hexagonal phase of BN was affirmed through XRD pattern; band gap analysis and facilitation charges by dopant were mirrored by PL findings. Molecular vibration fingerprints of both materials were expressed via Raman analysis. Computation shows that the Co dopants incorporate many electronic states around the Fermi level and close to the valence band maximum of MoS2 and BN monolayers and induce p-doping, which is implied a decrease in bandgap energy. Our findings also indicate that Co doping with concentrations of 4 and 8 wt.% can introduce magnetic states into the systems leading to magnetism. These characteristics serve to strengthen the catalytic performance of formulated products that were used to treat methylene blue (MB), a commonly determined pollutant in industrial wastewater. The 8 wt.% Co-doped MoS2 showed superior performance by degrading up to 98% MB, as envisaged by its enhanced catalytic reduction. The in vitro results revealed synergism and a more potent effect of doped MoS2 and BN nanocomposite for G+ compared with G- isolates. Antibacterial potential of Co-doped MoS2 and BN nanocomposite against both G+ and G- strains suggested through in vitro study was further confirmed throughout in silico molecular docking study against selected protein targets, which highlighted their biocidal mechanism and recommended them as prospective inhibitors of PBP4, ddlB, and FabI enzymes from S. aureus and E. coli.