Scholarlink

<p>Mono-6-deoxy-(<i>m</i>-aminobenzylthio)-<i>β</i>-cyclodextrin, a novel ligand, and its two Co(II) and Zn(II) complexes were synthesized and they were extensively characterized using a range of spectroscopic techniques, including <sup>1</sup>H-NMR, IR, UV-Vis, and MS, providing detailed structural insights. To further understand the electronic properties and stability of the complexes, Density Functional Theory (DFT) calculations were performed, revealing optimized structures and confirming their stability. The antimicrobial potential of the ligand and both metal complexes was evaluated in vitro against a variety of naturally occurring Gram-positive (<i>Staphylococcus aureus</i> and <i>Bacillus subtilis</i>) and Gram-negative (<i>Escherichia coli</i> and <i>Klebsiella pneumonia</i>) microorganisms, demonstrating promising inhibitory activity. In <i>Klebsiea pneumonia</i> plates, the Zn(II) complex (4a) produced the maximum inhibition zone, whereas <i>Staphylococcus aureus</i> produced the least inhibition zone. Additionally, molecular docking studies were conducted to validate the interaction mechanisms of the complexes with key bacterial proteins, supporting the experimental findings and offering deeper insights into their mode of action. This comprehensive approach highlights the potential of these complexes as novel antimicrobial agents with well-characterized structural and biological properties.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

Synthesis and antimicrobial evaluation of Zn(II) and Co(II) complexes with (m-aminobenzylthio)-β-cyclodextrin: DFT and Docking insights

  • 期刊论文

  • 发表日期：

    2025年5月21日

查看全文
  • Pritika Gurung,
  • Sudarshan Pradhan,
  • Anmol Chettri,
  • Sudeshna Nandi,
  • Tanmoy Dutta,
  • Malay Bhattacharya,
  • Biswajit Sinha

摘要

Mono-6-deoxy-(m-aminobenzylthio)-β-cyclodextrin, a novel ligand, and its two Co(II) and Zn(II) complexes were synthesized and they were extensively characterized using a range of spectroscopic techniques, including 1H-NMR, IR, UV-Vis, and MS, providing detailed structural insights. To further understand the electronic properties and stability of the complexes, Density Functional Theory (DFT) calculations were performed, revealing optimized structures and confirming their stability. The antimicrobial potential of the ligand and both metal complexes was evaluated in vitro against a variety of naturally occurring Gram-positive (Staphylococcus aureus and Bacillus subtilis) and Gram-negative (Escherichia coli and Klebsiella pneumonia) microorganisms, demonstrating promising inhibitory activity. In Klebsiea pneumonia plates, the Zn(II) complex (4a) produced the maximum inhibition zone, whereas Staphylococcus aureus produced the least inhibition zone. Additionally, molecular docking studies were conducted to validate the interaction mechanisms of the complexes with key bacterial proteins, supporting the experimental findings and offering deeper insights into their mode of action. This comprehensive approach highlights the potential of these complexes as novel antimicrobial agents with well-characterized structural and biological properties.