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Abstract <p>Some pyrazole-based pyrimidinethione, triazolethione, and thiadiazolopyrimidine candidates, exhibiting good antioxidant properties, were evaluated for their in vitro antiproliferative activity against breast and colon cancer cell lines. The most potency was displayed by triazolethione and thiadiazolopyrimidine derivatives. According to density-functional theory, the former exhibited high electrophilicity and revealed the lowest energy gap and hardness, and the highest softness, being more reasonable toward radical surface interactions. Also, these two compounds showed good docking simulation towards cyclin-dependent kinase-2 (CDK2) protein compared to doxorubicin and co-crystallized ligand. Among modeling pharmacokinetics, all compounds exhibited good bioavailability and lead-likeness. It is hoped that this work may contribute to developing new potent antiproliferative agents.</p>

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In Silico ADME, DFT, and Antiproliferative Activity of Pyrazole-based Pyrimidinethione, Triazolethione, and Thiadiazolopyrimidine Derivatives

  • 期刊论文

  • 发表日期：

    2025年2月1日

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

摘要

Abstract

Some pyrazole-based pyrimidinethione, triazolethione, and thiadiazolopyrimidine candidates, exhibiting good antioxidant properties, were evaluated for their in vitro antiproliferative activity against breast and colon cancer cell lines. The most potency was displayed by triazolethione and thiadiazolopyrimidine derivatives. According to density-functional theory, the former exhibited high electrophilicity and revealed the lowest energy gap and hardness, and the highest softness, being more reasonable toward radical surface interactions. Also, these two compounds showed good docking simulation towards cyclin-dependent kinase-2 (CDK2) protein compared to doxorubicin and co-crystallized ligand. Among modeling pharmacokinetics, all compounds exhibited good bioavailability and lead-likeness. It is hoped that this work may contribute to developing new potent antiproliferative agents.