Scholarlink

<p>Addressing the critical need for novel antimicrobial and therapeutic agents, and recognizing the established biological significance of hydroxamic acids, this study focuses on the strategic synthesis of a bioactive molecule and its corresponding metal-complex to precisely modulate their properties for targeted biological activity. In the light of this, mononuclear homoleptic Zn(II) complex [Zn(1-NaphAcH)<sub>2</sub>] (where 1-NaphAcHK&#xa0;=&#xa0;potassium 1-naphthaleneacetohydroxamate; potassium N-hydroxy-2-(naphthalen-1-yl)acetamide; C<sub>11</sub>H<sub>9</sub>CONHOK) (KHL) was synthesized. Physicochemical characterization (elemental analysis, molar conductivity measurements) and spectroscopic techniques (FTIR, UV-visible, <sup>1</sup>H&#xa0;and <sup>13</sup>C NMR), Powder X-ray diffraction and Mass spectrometry were studied to characterize the complex exhibiting a distorted tetrahedral geometry with O,O-coordination via carbonyl and hydroxamic oxygen atoms. Computational analysis confirmed its superior stability compared to the free ligand, with further analysis performed via quantum chemical calculations. The complex demonstrated enhanced antimicrobial activity against selected bacteria and fungi compared to standard drugs. Cytotoxicity was evaluated on L<sub>20</sub>B and rhabdomyosarcoma cell lines. To further corroborate the <i>in vitro</i> studies, molecular docking studies on bacterial protein <i>Salmonella typhi</i> LuxS (PDB ID: 5V2W) revealed favorable binding energy and a high docking score for the ligand, suggesting its potential as a therapeutic agent.</p> Graphical abstract <p>A novel Zn(II) hydroxamate complex with distorted tetrahedral geometry was synthesized and characterized. DFT confirmed superior stability and reduced polarity, rationalizing the enhanced antimicrobial and cytotoxic profiles via improved lipophilicity (Overtone’s concept). Molecular docking revealed strong binding to <i>S. typhi </i>LuxS, indicating therapeutic potential.</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

Elucidation of biological and therapeutic potential: an integrated in silico and in vitro investigations of N-hydroxy-2-(naphthalen-1-yl)acetamide ligand and its zinc(II) complex

  • 期刊论文

  • 发表日期：

    2026年5月4日

查看全文
  • Shubham Sharma,
  • Shalima Kumari,
  • Vibhuti Sharma,
  • Reena Gupta,
  • Meena Kumari

摘要

Addressing the critical need for novel antimicrobial and therapeutic agents, and recognizing the established biological significance of hydroxamic acids, this study focuses on the strategic synthesis of a bioactive molecule and its corresponding metal-complex to precisely modulate their properties for targeted biological activity. In the light of this, mononuclear homoleptic Zn(II) complex [Zn(1-NaphAcH)2] (where 1-NaphAcHK = potassium 1-naphthaleneacetohydroxamate; potassium N-hydroxy-2-(naphthalen-1-yl)acetamide; C11H9CONHOK) (KHL) was synthesized. Physicochemical characterization (elemental analysis, molar conductivity measurements) and spectroscopic techniques (FTIR, UV-visible, 1H and 13C NMR), Powder X-ray diffraction and Mass spectrometry were studied to characterize the complex exhibiting a distorted tetrahedral geometry with O,O-coordination via carbonyl and hydroxamic oxygen atoms. Computational analysis confirmed its superior stability compared to the free ligand, with further analysis performed via quantum chemical calculations. The complex demonstrated enhanced antimicrobial activity against selected bacteria and fungi compared to standard drugs. Cytotoxicity was evaluated on L20B and rhabdomyosarcoma cell lines. To further corroborate the in vitro studies, molecular docking studies on bacterial protein Salmonella typhi LuxS (PDB ID: 5V2W) revealed favorable binding energy and a high docking score for the ligand, suggesting its potential as a therapeutic agent.

Graphical abstract

A novel Zn(II) hydroxamate complex with distorted tetrahedral geometry was synthesized and characterized. DFT confirmed superior stability and reduced polarity, rationalizing the enhanced antimicrobial and cytotoxic profiles via improved lipophilicity (Overtone’s concept). Molecular docking revealed strong binding to S. typhi LuxS, indicating therapeutic potential.