Scholarlink

Abstract <p>Worldwide, millions of people are impacted by cancer. In vitro antiproliferative activity of some pyrazole-bearing <i>N</i>-heterocycles was tested against HCT116 and MCF7 cancer cell lines, which showed the most efficacy of pyranoquinoline and chromene. Among molecular docking simulation towards cyclin-dependent kinase-2 (CDK2) protein, pyranoquinoline had the best docking, compared to doxorubicin and roscovitine (RRC), hinting at a possible mechanism of action (interactions with common amino acids). DFT simulation displayed unprecedented insights into these compounds' electronic properties and structure-activity relationships. Pyranoquinoline had the greatest softness and the lowest energy gap, increasing its reactivity to radical surface interactions. Compounds with notable antiproliferative activity were those with high electrophilicity values. Modeling pharmacokinetics simulation also revealed the ideal drug-likeness and oral bioavailability features of compounds. This research may aid in the creation of innovative, highly effective agents used in the battle against cancer and other infections in the future.</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

Synthesis and Exploring Antiproliferative Activity of Some Pyrazole-Bearing Heterocycles: DFT, Molecular Docking, and ADME Study

  • 期刊论文

  • 发表日期：

    2025年3月27日

查看全文
  • S. K. Ramadan,
  • S. M. Gomha,
  • E. A. E. El-Helw

摘要

Abstract

Worldwide, millions of people are impacted by cancer. In vitro antiproliferative activity of some pyrazole-bearing N-heterocycles was tested against HCT116 and MCF7 cancer cell lines, which showed the most efficacy of pyranoquinoline and chromene. Among molecular docking simulation towards cyclin-dependent kinase-2 (CDK2) protein, pyranoquinoline had the best docking, compared to doxorubicin and roscovitine (RRC), hinting at a possible mechanism of action (interactions with common amino acids). DFT simulation displayed unprecedented insights into these compounds' electronic properties and structure-activity relationships. Pyranoquinoline had the greatest softness and the lowest energy gap, increasing its reactivity to radical surface interactions. Compounds with notable antiproliferative activity were those with high electrophilicity values. Modeling pharmacokinetics simulation also revealed the ideal drug-likeness and oral bioavailability features of compounds. This research may aid in the creation of innovative, highly effective agents used in the battle against cancer and other infections in the future.