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<p>The series of 2,4,5,6-substituted pyrimidine derivatives were synthesized through a multicomponent reaction involving <i>N</i>-(4,6-dichloro-2-methylpyrimidin-5-yl)-3-oxobutanamide, thiourea, and various aldehydes. The structural integrity and configuration of the newly developed compounds were confirmed by spectroscopic techniques. To evaluate their potential biological interactions, molecular docking studies were performed against selected microbial and antimalarial targets. Against the bacterial protein (3DRA), compound <b>4c</b> showed the best binding affinity with a docking score of − 6.452, followed by compound <b>4j</b> with − 6.112. The structure–activity relationship (SAR) analysis suggested that hydrogen-bond-donating and electron-withdrawing substituents, such as –NH₂ in 4c and –CN in <b>4j</b> significantly enhanced antimicrobial activity. The agreement between docking results and biological activity indicates that these compounds could serve as promising lead candidates for antimicrobial drug development. For the antimalarial target PfCRT (6UKJ), compounds 4b, 4f, and 4&#xa0;g showed notable binding affinities with docking scores of − 5.747, − 5.713, and − 5.694, respectively, suggesting their potential as antimalarial leads.</p> Graphical abstract <p></p>

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Rational design and biological profiling of pyrimidine-based hybrid derivatives targeting microbial and antimalarial activity

  • 期刊论文

  • 发表日期：

    2026年4月14日

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  • R. B. Tailor,
  • J. A. Modi,
  • M. A. Belim,
  • V. K. Akbari,
  • S. V. Patel,
  • N. G. Limbachiya,
  • P. S. Patel,
  • R. C. Dabhi,
  • P. S. Arya

摘要

The series of 2,4,5,6-substituted pyrimidine derivatives were synthesized through a multicomponent reaction involving N-(4,6-dichloro-2-methylpyrimidin-5-yl)-3-oxobutanamide, thiourea, and various aldehydes. The structural integrity and configuration of the newly developed compounds were confirmed by spectroscopic techniques. To evaluate their potential biological interactions, molecular docking studies were performed against selected microbial and antimalarial targets. Against the bacterial protein (3DRA), compound 4c showed the best binding affinity with a docking score of − 6.452, followed by compound 4j with − 6.112. The structure–activity relationship (SAR) analysis suggested that hydrogen-bond-donating and electron-withdrawing substituents, such as –NH₂ in 4c and –CN in 4j significantly enhanced antimicrobial activity. The agreement between docking results and biological activity indicates that these compounds could serve as promising lead candidates for antimicrobial drug development. For the antimalarial target PfCRT (6UKJ), compounds 4b, 4f, and 4 g showed notable binding affinities with docking scores of − 5.747, − 5.713, and − 5.694, respectively, suggesting their potential as antimalarial leads.

Graphical abstract