Scholarlink

<p>The present study integrated supramolecular analysis with a range of in silico approaches, including crystal structure determination, target prediction, ADMET (absorption, distribution, metabolism, and excretion) profiling, network pharmacology, and molecular docking to investigate the anticancer potential of compound 3 (tetrabromothia-bridged <i>diquinoline</i>). In the solid state, Compound 3 was found to incorporate <i>p</i>-xylene, yielding a stable inclusion complex [(3)<sub>2</sub>. (<i>p</i>-xylene)], the structure of which was elucidated and interpreted through the lenses of crystal engineering and supramolecular chemistry. Moreover, compound 3 exhibited favourable drug-likeness and strong predicted binding affinity for EGFR and ERBB2 (HER2), suggesting that modulation of EGFR tyrosine kinase inhibitor resistance, along with ERBB signalling pathways, may underpin its potential anticancer activity.</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

X-ray crystal structure and in silico investigation of Tetrabromo thia-bridged diquinoline including anticancer mechanisms via target prediction and molecular docking

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2026年3月11日

查看全文
  • Solhe F. Alshahateet,
  • Ghassab M. Al-Mazaideh,
  • Salah A. Al-Trawneh,
  • Samir A. Al-Taweel,
  • Shehdeh Jodeh

摘要

The present study integrated supramolecular analysis with a range of in silico approaches, including crystal structure determination, target prediction, ADMET (absorption, distribution, metabolism, and excretion) profiling, network pharmacology, and molecular docking to investigate the anticancer potential of compound 3 (tetrabromothia-bridged diquinoline). In the solid state, Compound 3 was found to incorporate p-xylene, yielding a stable inclusion complex [(3)2. (p-xylene)], the structure of which was elucidated and interpreted through the lenses of crystal engineering and supramolecular chemistry. Moreover, compound 3 exhibited favourable drug-likeness and strong predicted binding affinity for EGFR and ERBB2 (HER2), suggesting that modulation of EGFR tyrosine kinase inhibitor resistance, along with ERBB signalling pathways, may underpin its potential anticancer activity.