Scholarlink

Abstract <p>Rhein (C<sub>15</sub>H<sub>8</sub>O<sub>6</sub>), a natural hydroxyanthraquinone compound widely found in traditional Chinese medicinal herbs, exhibits a range of pharmacological activities due to its unique planar structure, including anticancer, anti-inflammatory, antimicrobial, and anti-Alzheimer’s disease effects. This study employed density functional theory to comprehensively analyze the reactive sites of the rhein molecule using various theoretical methods, including: localized orbital locator (π-electron), Mulliken charges, electrostatic potential, atomic local ionization energy, and dual descriptor. This study not only provides a molecular-level mechanism for understanding the bioactivity of rhein but also offers theoretical guidance for the development of novel rhein derivatives to enhance their biological activities.</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

A Comparative Study of Reaction Sites of Planar Rhein: A density Functional Theory Study

  • 期刊论文

  • 发表日期：

    2025年12月1日

查看全文
  • X. Li,
  • W. Gu,
  • C. Hu,
  • T. Yang,
  • Z. Zhou,
  • R. Xu

摘要

Abstract

Rhein (C15H8O6), a natural hydroxyanthraquinone compound widely found in traditional Chinese medicinal herbs, exhibits a range of pharmacological activities due to its unique planar structure, including anticancer, anti-inflammatory, antimicrobial, and anti-Alzheimer’s disease effects. This study employed density functional theory to comprehensively analyze the reactive sites of the rhein molecule using various theoretical methods, including: localized orbital locator (π-electron), Mulliken charges, electrostatic potential, atomic local ionization energy, and dual descriptor. This study not only provides a molecular-level mechanism for understanding the bioactivity of rhein but also offers theoretical guidance for the development of novel rhein derivatives to enhance their biological activities.