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<p>New pyrimidine derivatives containing a tetrazole moiety were synthesized. Previously undescribed catalysts for the multicomponent Biginelli reaction were studied on a model reaction involving hexanal, acetylacetone, ethyl acetoacetate, dimedone, 4-bromobenzaldehyde, and 5-aminotetrazole. It was found that the highest yield of the target product was achieved when 4f transition metal salts were used as catalysts. Based on the results of computer prediction obtained by using the PerMM software, it was shown that the synthesized compounds are able to penetrate into the cell by passive diffusion through the phospholipid bilayer and a number of model membranes. Due to the combination of pharmacophoric groups, the new compounds can be of interest as promising bioactive agents in <i>in vivo</i> experiments.</p>

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Multicomponent synthesis of new pyrimidine derivatives and in silico analysis of their potential bioactivity

  • 期刊论文

  • 发表日期：

    2025年5月1日

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  • G. A. Gordunov,
  • G. Yu. Koroteev,
  • I. V. Mineeva

摘要

New pyrimidine derivatives containing a tetrazole moiety were synthesized. Previously undescribed catalysts for the multicomponent Biginelli reaction were studied on a model reaction involving hexanal, acetylacetone, ethyl acetoacetate, dimedone, 4-bromobenzaldehyde, and 5-aminotetrazole. It was found that the highest yield of the target product was achieved when 4f transition metal salts were used as catalysts. Based on the results of computer prediction obtained by using the PerMM software, it was shown that the synthesized compounds are able to penetrate into the cell by passive diffusion through the phospholipid bilayer and a number of model membranes. Due to the combination of pharmacophoric groups, the new compounds can be of interest as promising bioactive agents in in vivo experiments.