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2000
Volume 22, Issue 6
  • ISSN: 1570-1794
  • E-ISSN: 1875-6271

Abstract

Introduction

This research introduces an eco-friendly, one-pot multicomponent synthesis of pyrimidopyrimidines (4a-4i) and amino-1,3-dimethylpyrimidines (5a-5d) in an aqueous medium, utilizing citric acid as a catalyst.

Aims

The study aimed to establish a sustainable method for synthesizing these heterocyclic compounds while evaluating their biological activities.

Methods

Structural characterization of the synthesized compounds was conducted through elemental analysis, IR, and NMR spectroscopy. The DPPH, TAC, and ABTS methods assessed the antioxidant properties, revealing their significant potential as bioactive agents. Compound 4i demonstrated the highest antioxidant activity with a DPPH inhibition of 99.13%, while compound 5b exhibited the highest ABTS activity of 100%. Advanced computational analysis using Density Functional Theory (DFT) at the B3LYP/6-311+G(d,p) level provided insights into the compounds' molecular structures, reactivity, and electronic properties.

Results

Key findings include the energy band gap analysis, which revealed compound 4c as the most stable (energy gap 5.102 eV) and compound 4i as the most reactive (energy gap 3.51 eV). These theoretical calculations, aligned with experimental NMR data, validated the molecular structures and confirmed the accuracy of theoretical predictions. Additionally, antibacterial and antifungal assays identified compound 4i as the most effective against Gram-positive and Gram-negative bacteria and Candida albicans.

Conclusion

This work highlights the potential of these derivatives as promising candidates for therapeutic applications and contributes to advancing environmentally benign synthetic methodologies.

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2025-10-16

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Innovative Green Synthesis and Multifunctional Applications of Pyrimidopyrimidine Derivatives
Curr. Org. Synth. 22, 769 (2025); https://doi.org/10.2174/0115701794369531250314235011
/content/journals/cos/10.2174/0115701794369531250314235011
/content/journals/cos/10.2174/0115701794369531250314235011
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  • Article Type:     Research Article
Keyword(s): antibacterial activity; antifungal study; antioxidant assays; density functional theory; Green synthesis; pyrmidopyrimidine derivatives

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