Scholarlink

<p>The synthesis of an azo molecule from phenol and dapsone was investigated using density functional theory (DFT) and infrared spectroscopy. The electronic structure and molecular interactions of the 4-((4-((4-aminophenyl)sulfonyl)phenyl)diazenyl) phenol (AZO) compound were analyzed at the B3LYP/6-311G(d,p) level. Pharmacokinetic properties were predicted using Swiss ADME, and molecular docking revealed π-alkyl and hydrophobic interactions with the <i>3H7O</i> protein. Structural analysis via XRD and TEM confirmed the successful intercalation of AZO into Na-BNT, contributing to improved dispersion within the PCL/cornstarch matrix. The resulting nanocomposite demonstrated enhanced thermal stability and mechanical performance, highlighting its potential for biodegradable packaging and advanced material applications.</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

Computational and molecular docking analysis of a novel azo compound and its nanocomposite biopolymer synthesized via a single-pot method

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年11月5日

查看全文
  • Manar Ghyath Abd-Almutalib,
  • N. A. Naser

摘要

The synthesis of an azo molecule from phenol and dapsone was investigated using density functional theory (DFT) and infrared spectroscopy. The electronic structure and molecular interactions of the 4-((4-((4-aminophenyl)sulfonyl)phenyl)diazenyl) phenol (AZO) compound were analyzed at the B3LYP/6-311G(d,p) level. Pharmacokinetic properties were predicted using Swiss ADME, and molecular docking revealed π-alkyl and hydrophobic interactions with the 3H7O protein. Structural analysis via XRD and TEM confirmed the successful intercalation of AZO into Na-BNT, contributing to improved dispersion within the PCL/cornstarch matrix. The resulting nanocomposite demonstrated enhanced thermal stability and mechanical performance, highlighting its potential for biodegradable packaging and advanced material applications.