Design and Development of Pyrazole Schiff Bases Against MRSA: Synthesis, Spectral, and Biological Studies Infections

This study reports the design and synthesis of a series of pyrazole Schiff bases and their evaluation as potential antibacterial agents against methicillin-resistant Staphylococcus aureus (MRSA). The compounds were synthesized via condensation of pyrazole amines with aromatic aldehydes and characterized using FT-IR, NMR, and elemental analysis. Pharmacophore modeling and ADMET predictions indicated favorable pharmacokinetic properties. Among the synthesized derivatives, compound 7i showed the most promising results, with a docking score of -7.4 kcal/mol against the PBP2a enzyme of MRSA and a binding free energy of -42.8 kcal/mol from MM-GBSA calculations. Molecular dynamics simulations confirmed the stability of the 7i-PBP2a complex, while density functional theory (DFT) analysis revealed a HOMO-LUMO gap of 4.28 eV, indicating strong stability and reactivity. Antibacterial studies demonstrated that compound 7i exhibited a minimum inhibitory concentration (MIC) of 84 µg/mL and a zone of inhibition of 10 mm at 100 µg, highlighting measurable activity against MRSA. Compared with standard antibiotics, these results suggest that pyrazole Schiff bases, particularly compound 7i, represent a novel structural class with potential as lead molecules for the development of new anti-MRSA agents.

@article{ijter2026212601211003,
  author = {K.B. Chethan Kumar and Prabhudeva B.B and Y.B. Basavaraju},
  title = {Design and Development of Pyrazole Schiff Bases Against MRSA: Synthesis, Spectral, and Biological Studies Infections},
  journal = {International Journal of Technology &  Emerging Research },
  year = {2026},
  volume = {2},
  number = {1},
  pages = {32-53},
  doi =  {10.64823/ijter.2601004},
  issn = {3068-109X},
  url = {https://www.ijter.org/article/212601211003/design-and-development-of-pyrazole-schiff-bases-against-mrsa-synthesis-spectral-and-biological-studies-infections},
  abstract = {This study reports the design and synthesis of a series of pyrazole Schiff bases and their evaluation as potential antibacterial agents against methicillin-resistant Staphylococcus aureus (MRSA). The compounds were synthesized via condensation of pyrazole amines with aromatic aldehydes and characterized using FT-IR, NMR, and elemental analysis. Pharmacophore modeling and ADMET predictions indicated favorable pharmacokinetic properties. Among the synthesized derivatives, compound 7i showed the most promising results, with a docking score of -7.4 kcal/mol against the PBP2a enzyme of MRSA and a binding free energy of -42.8 kcal/mol from MM-GBSA calculations. Molecular dynamics simulations confirmed the stability of the 7i-PBP2a complex, while density functional theory (DFT) analysis revealed a HOMO-LUMO gap of 4.28 eV, indicating strong stability and reactivity. Antibacterial studies demonstrated that compound 7i exhibited a minimum inhibitory concentration (MIC) of 84 µg/mL and a zone of inhibition of 10 mm at 100 µg, highlighting measurable activity against MRSA. Compared with standard antibiotics, these results suggest that pyrazole Schiff bases, particularly compound 7i, represent a novel structural class with potential as lead molecules for the development of new anti-MRSA agents.},
  keywords = {Pyrazole Schiff base, MRSA, Molecular docking, Molecular dynamics simulation, Drug design},
  month = {Jan},
}

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