Scholarlink

<p>The most outstanding applications of isoxazolone analogs in biological and medicinal chemistry have encouraged us to synthesize the sequence of novel isoxazolone derivatives. The novel CaFe<sub>2</sub>O<sub>4</sub>@Cu(OH)<sub>2</sub> catalyst was characterized by XRD and TEM spectroscopic techniques and was used for one-pot synthesis of 4-(4-methylbenzylidene)-3-phenylisoxazol-5(4H)-one as a model. It was investigated how the reaction parameters (such as the type of catalyst, catalyst quantity, and starting material mole concentrations) affect the outcome. This environmentally friendly method was expanded to synthesizing other isoxazolone analogs due to this nanocomposite's effectiveness as a heterogeneous catalyst to afford the 79–94% yield. Moreover, the novel composite was reused up to three consecutive cycles without loss of any catalytic activity. The synthesized isoxazolone analogs are additionally explored for theoretical DFT observations using Spartan-14 software and auto dock carried out by Discovery Studio software to study their antifungal activity effectiveness towards CaCYP51 (PDB ID-5EQB) and it was observed that 8 (9.0–9.5&#xa0;kcal/mol) out of the 15 compounds exhibited good binding affinity, indicating their potential as antifungal agents. Additionally, the binding energies of all the compounds were found to be in the range of 6.2–9.5&#xa0;kcal/mol.</p> Graphical Abstract <p></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

Streamlined One-Pot Synthesis of Isoxazolone Derivatives with a Novel CaFe2O4@Cu(OH)2 Magnetic Nanocomposite Catalyst: Microwave-Assisted Process and Theoretical Antifungal Evaluation

  • 期刊论文

  • 发表日期：

    2025年5月27日

查看全文
  • Anjaneyulu Bendi,
  • Himanshi,
  • Allu Udayasri,
  • G. B. Dharma Rao,
  • Mozhgan Afshari

摘要

The most outstanding applications of isoxazolone analogs in biological and medicinal chemistry have encouraged us to synthesize the sequence of novel isoxazolone derivatives. The novel CaFe2O4@Cu(OH)2 catalyst was characterized by XRD and TEM spectroscopic techniques and was used for one-pot synthesis of 4-(4-methylbenzylidene)-3-phenylisoxazol-5(4H)-one as a model. It was investigated how the reaction parameters (such as the type of catalyst, catalyst quantity, and starting material mole concentrations) affect the outcome. This environmentally friendly method was expanded to synthesizing other isoxazolone analogs due to this nanocomposite's effectiveness as a heterogeneous catalyst to afford the 79–94% yield. Moreover, the novel composite was reused up to three consecutive cycles without loss of any catalytic activity. The synthesized isoxazolone analogs are additionally explored for theoretical DFT observations using Spartan-14 software and auto dock carried out by Discovery Studio software to study their antifungal activity effectiveness towards CaCYP51 (PDB ID-5EQB) and it was observed that 8 (9.0–9.5 kcal/mol) out of the 15 compounds exhibited good binding affinity, indicating their potential as antifungal agents. Additionally, the binding energies of all the compounds were found to be in the range of 6.2–9.5 kcal/mol.

Graphical Abstract