Design, synthesis and molecular docking studies of novel piperazine metal complexes as potential antibacterial candidate against MRSA

•A series of novel metal piperazine carboxmide analogues 5(a-l) has synthesized.•Complexes amply characterized by LC-MS, 1H-NMR, 13C-NMR, and FT-IR.•Piperazine metal complexes have created to enhance their antibacterial activity.•The synthesized complexes were assessed against MRSA by molecular docking study.•The toxicity of 5e and 5cu has assessed against L6 cell lines. In the present study, a series of novel metal piperazine carboxamide analogues 5(a-l) were synthesized and amply characterized by different spectral techniques viz, LC-MS, 1H-NMR, 13C-NMR, and FT-IR. Among these, 5e analogue of piperazine complex showed potent biocidal activity. Further, 5e metal complexes of piperazine copper (II), cobalt (II), zinc (II) and nickel (II) were synthesized and characterized by LC-MS and FT-IR and revealed data showed respectable blends of metal complexes. All the metal complexes of 5e analogue were screened for antibacterial activity. The 5e with copper metal complex showed an excellent antibacterial activity (5Cu). The minimum inhibitory concentration of 5e and copper complex (5cu) against MRSA were found to be 30±0.15 and 20±0.12 µg/mL and 14.5±0.04 and 15±0.08 mm of zone of inhibition respectively compared to drug streptomycin and bacitracin (10 µg/mL). The anti-bacterial potency of the newly synthesized template was also validated by membrane damaging study. The molecular docking study was performed to understand the molecular interaction and binding mode of the compounds on active site of 3VMT and 6FTB protein of MRSA. An in silico docking assisted data strongly correlated to the experimental approach of antibacterial activity against MRSA. The biocompatibility of 5e and 5cu was established and that indicated good compatible at the hemostatic level. The 5e and 5cu analogues were also evaluated for toxicity against L6 cell lines. The eventual outcome of this study shows, the synthesized 5cu complex template can be used for further development to eradicate the MRSA infection. [Display omitted]