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<p>The design and discovering new drugs depends on heterocyclic molecules that integrate antioxidant, and anticancer properties is of increasing importance for biomedical applications. Here, we reacted pyrimidinethione (<b>1</b>) with various aromatic aldehydes in a basic medium to create novel pyrimidinethione chalcones (<b>2a-g</b>). These chalcone derivatives were characterized using a variety of spectroscopic methods, including elemental analysis, <sup>1</sup>H-NMR, <sup>13</sup>C-NMR, and FT-IR. In the in-silico investigations, compound <b>2f</b> had the greatest binding energy (-8.45&#xa0;kcal/mol) compared to the YAP/TEAD protein. Moreover, compound <b>2f</b> demonstrated a possible anticancer effect on several cancer cell lines (HepG-2, MCF-7, and HCT-116) in comparison to the chemotherapeutic drug (DOX). These outcomes supported our conclusions on the YAP/TEAD proteins’ in-silico silencing. ADMET was used to observe the pharmacokinetic features. Additionally, compound <b>2f</b> demonstrated strong antioxidant scavenging action in vitro against DPPH free radicals. Due to its safe toxic profile on normal cells and its potential disruption of the YAP/TEAD complex mediated Hippo signaling system, compound <b>2f</b> may therefore function as a potential anticancer scaffold.</p> Graphical abstract <p></p>

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Design, synthesis, and discovery of new pyrimidinethione-based chalcone hybrids: dual anticancer and antioxidant activity with integrated in-silico studies

  • 期刊论文

  • 发表日期：

    2026年8月4日

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  • Mariam Ezzat,
  • Ahmed A. Noser,
  • Maha M. Salem,
  • Adel I. Selim,
  • S. Shendy

摘要

The design and discovering new drugs depends on heterocyclic molecules that integrate antioxidant, and anticancer properties is of increasing importance for biomedical applications. Here, we reacted pyrimidinethione (1) with various aromatic aldehydes in a basic medium to create novel pyrimidinethione chalcones (2a-g). These chalcone derivatives were characterized using a variety of spectroscopic methods, including elemental analysis, 1H-NMR, 13C-NMR, and FT-IR. In the in-silico investigations, compound 2f had the greatest binding energy (-8.45 kcal/mol) compared to the YAP/TEAD protein. Moreover, compound 2f demonstrated a possible anticancer effect on several cancer cell lines (HepG-2, MCF-7, and HCT-116) in comparison to the chemotherapeutic drug (DOX). These outcomes supported our conclusions on the YAP/TEAD proteins’ in-silico silencing. ADMET was used to observe the pharmacokinetic features. Additionally, compound 2f demonstrated strong antioxidant scavenging action in vitro against DPPH free radicals. Due to its safe toxic profile on normal cells and its potential disruption of the YAP/TEAD complex mediated Hippo signaling system, compound 2f may therefore function as a potential anticancer scaffold.

Graphical abstract