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Background <p>This study investigated the synthesis of Schiff base ligand and its transition metal chelates. A Schiff base, also referred to as an imine or azomethine, is produced through the reaction between the carbonyl compounds and primary amines. The goal is to explore the antimicrobial and antioxidant potential of the synthesized compounds and gain insights into their structural characteristics, to advance their application in the pharmaceutical industry.</p> Methods <p>The Schiff base ligand 2-((2-mercaptobenzylidene)amino)pyridin-3-ol (MBAP) was synthesized via the condensation reaction of 2-amino-3-hydroxypyridine and 2-mercaptobenzaldehyde. The ligand was subsequently utilized to synthesize the Mn(II), Co(II), Ni(II), and Cu(II) metal chelates.</p> Results <p>Elemental analysis, molar conductivity, melting point, and spectroscopic techniques such as <sup>1</sup>H-NMR, FT-IR, UV–Visible, Mass, TGA, and EPR were employed to characterize the synthesized compounds. According to the spectral data, the ligand is bidentate, and all the chelates exhibited octahedral geometry with six coordination sites.</p> Conclusion <p>Ligand and its metal chelates were tested for antimicrobial potency against <i>B. subtilis, S. typhi, </i>and<i> A. flavus, M. phaseolina</i> bacterial and fungal strains and compared with Gentamycin and Amphotericin B antibiotics, respectively. The antioxidant properties demonstrated that metal chelates are more effective than the ligand for scavenging the hydroxyl radical. The molecular docking analysis was conducted to analyze the binding nature of the synthesized compounds with 4OZ5, 4GVF, 4YNU, and 7WIJ proteins. In silico ADMET property prediction indicated that MBAP and metal chelates have notable drug-like characteristics as per Lipinski's rules. The PASS biological activity prediction suggested that ligand MBAP has excellent potential for treating various diseases. Molinspiration study suggested the bioactivity and druglikeness properties of the synthesized compounds. Computational and experimental analyses demonstrate that the Cu(II) complex exhibited improved antimicrobial and antioxidant activities.</p>

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2-((2-Mercaptobenzylidene)amino)pyridin-3-ol Schiff Base Derived Mn(II), Co(II), Ni(II), and Cu(II) Metal Chelates: Synthesis, Antimicrobial, Antioxidant, Thermo-Kinetics, Molecular Docking, and In Silico ADMET Studies

  • 期刊论文

  • 发表日期：

    2025年6月6日

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  • Alka,
  • Seema Gautam,
  • Pratibha Kumari,
  • Shilpi Khurana,
  • Pallavi Jain,
  • Mahesh Kumar Gupta

摘要

Background

This study investigated the synthesis of Schiff base ligand and its transition metal chelates. A Schiff base, also referred to as an imine or azomethine, is produced through the reaction between the carbonyl compounds and primary amines. The goal is to explore the antimicrobial and antioxidant potential of the synthesized compounds and gain insights into their structural characteristics, to advance their application in the pharmaceutical industry.

Methods

The Schiff base ligand 2-((2-mercaptobenzylidene)amino)pyridin-3-ol (MBAP) was synthesized via the condensation reaction of 2-amino-3-hydroxypyridine and 2-mercaptobenzaldehyde. The ligand was subsequently utilized to synthesize the Mn(II), Co(II), Ni(II), and Cu(II) metal chelates.

Results

Elemental analysis, molar conductivity, melting point, and spectroscopic techniques such as 1H-NMR, FT-IR, UV–Visible, Mass, TGA, and EPR were employed to characterize the synthesized compounds. According to the spectral data, the ligand is bidentate, and all the chelates exhibited octahedral geometry with six coordination sites.

Conclusion

Ligand and its metal chelates were tested for antimicrobial potency against B. subtilis, S. typhi, and A. flavus, M. phaseolina bacterial and fungal strains and compared with Gentamycin and Amphotericin B antibiotics, respectively. The antioxidant properties demonstrated that metal chelates are more effective than the ligand for scavenging the hydroxyl radical. The molecular docking analysis was conducted to analyze the binding nature of the synthesized compounds with 4OZ5, 4GVF, 4YNU, and 7WIJ proteins. In silico ADMET property prediction indicated that MBAP and metal chelates have notable drug-like characteristics as per Lipinski's rules. The PASS biological activity prediction suggested that ligand MBAP has excellent potential for treating various diseases. Molinspiration study suggested the bioactivity and druglikeness properties of the synthesized compounds. Computational and experimental analyses demonstrate that the Cu(II) complex exhibited improved antimicrobial and antioxidant activities.