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<p>Three new metal(II) complexes with the formula of Na[ML<sub>2</sub>(N<sub>3</sub>)X] [(HL = N-morpholine-N'-benzoylthiourea), M = Mn(II), Co(II), Cu(II) and X = H<sub>2</sub>O (<b>1</b> and <b>2</b>), X = 0 (<b>3</b>)] have been synthesized. The molecular structures of the mixed ligand metal(II) complexes were successfully resolved using elemental analysis, FT-IR, thermogravimetric analysis, and measurements of molar conductivity and magnetic susceptibility. The findings indicated that the ligand acts as a monobasic bidentate, binding to metal(II) ions via thiocarbonyl sulfur and carbonyl oxygen atoms. The antibacterial evaluation was performed by determining the MIC value of the ligand and its metal(II) complexes against Gram-positive and Gram-negative bacteria. The complex 3 was found to be the most potent antibacterial agent against almost all strains and the best result was obtained against <i>L</i>. <i>monocytogenes</i> with a MIC value of 16&#xa0;µg/mL. Quantum chemical calculations at the DFT/B3LYP level confirmed the molecular geometries of the metal(II) complexes and also revealed their HOMO/SOMO-LUMO energies and molecular electrostatic potential diagrams. Molecular docking simulations of Lipoteichoic acid synthase (PDB ID: 2W5T) and Beta-ketoacyl-acyl carrier protein synthase III (PDB ID: 1HNJ), key enzymes that play a central role in bacterial survival, were conducted to predict the binding efficiency of the synthesized molecules and the results revealed the interactions between the compounds and two selected enzymes. The complex 3 exhibited the highest binding affinity with 2W5T (-9.8&#xa0;kcal/mol) and 1HNJ (-9.3&#xa0;kcal/mol), outperforming the HL and its Mn(II) and Co(II) complexes. Molecular dynamics simulation of the 3-2W5T complex for 100&#xa0;ns confirmed its structural stability under physiological conditions.</p>

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Synthesis of complexes of Mn(II), Co(II) and Cu(II) derived from N-morpholine-N′-benzoylthiourea as antibacterial agents: Structural analysis, quantum chemical calculations and molecular modeling investigations

  • 期刊论文

  • 发表日期：

    2025年11月12日

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  • Fatma Karipcin,
  • Canan Avşar,
  • Bülent Dede,
  • Tareq Dbl,
  • Bahar Tuba Findik

摘要

Three new metal(II) complexes with the formula of Na[ML2(N3)X] [(HL = N-morpholine-N'-benzoylthiourea), M = Mn(II), Co(II), Cu(II) and X = H2O (1 and 2), X = 0 (3)] have been synthesized. The molecular structures of the mixed ligand metal(II) complexes were successfully resolved using elemental analysis, FT-IR, thermogravimetric analysis, and measurements of molar conductivity and magnetic susceptibility. The findings indicated that the ligand acts as a monobasic bidentate, binding to metal(II) ions via thiocarbonyl sulfur and carbonyl oxygen atoms. The antibacterial evaluation was performed by determining the MIC value of the ligand and its metal(II) complexes against Gram-positive and Gram-negative bacteria. The complex 3 was found to be the most potent antibacterial agent against almost all strains and the best result was obtained against L. monocytogenes with a MIC value of 16 µg/mL. Quantum chemical calculations at the DFT/B3LYP level confirmed the molecular geometries of the metal(II) complexes and also revealed their HOMO/SOMO-LUMO energies and molecular electrostatic potential diagrams. Molecular docking simulations of Lipoteichoic acid synthase (PDB ID: 2W5T) and Beta-ketoacyl-acyl carrier protein synthase III (PDB ID: 1HNJ), key enzymes that play a central role in bacterial survival, were conducted to predict the binding efficiency of the synthesized molecules and the results revealed the interactions between the compounds and two selected enzymes. The complex 3 exhibited the highest binding affinity with 2W5T (-9.8 kcal/mol) and 1HNJ (-9.3 kcal/mol), outperforming the HL and its Mn(II) and Co(II) complexes. Molecular dynamics simulation of the 3-2W5T complex for 100 ns confirmed its structural stability under physiological conditions.