Innovative Green Synthesis and Multifunctional Applications of Pyrimidopyrimidine Derivatives

Area of Science:

• Green Chemistry
• Medicinal Chemistry
• Computational Chemistry

Background:

• Introduces an eco-friendly, one-pot multicomponent synthesis of pyrimidopyrimidines and amino-1,3-dimethylpyrimidines.
• Utilizes an aqueous medium and citric acid as a catalyst for sustainable synthesis.

Purpose of the Study:

• To establish a sustainable synthetic method for heterocyclic compounds.
• To evaluate the biological activities, including antioxidant, antibacterial, and antifungal properties.
• To investigate molecular structures and electronic properties using computational methods.

Main Methods:

• Synthesized pyrimidopyrimidines (4a-4i) and amino-1,3-dimethylpyrimidines (5a-5d).
• Characterized compounds using elemental analysis, IR, and NMR spectroscopy.
• Assessed antioxidant activity via DPPH, TAC, and ABTS assays.
• Performed Density Functional Theory (DFT) calculations for structural and electronic analysis.
• Conducted antibacterial and antifungal assays.

Main Results:

• Compound 4i exhibited significant antioxidant activity (99.13% DPPH inhibition) and potent antimicrobial effects.
• Compound 5b showed the highest ABTS activity (100%).
• DFT analysis confirmed molecular structures and reactivity, with compound 4c being most stable and 4i most reactive based on energy band gap.
• Compound 4i demonstrated broad-spectrum activity against Gram-positive and Gram-negative bacteria and Candida albicans.

Conclusions:

• The synthesized pyrimidopyrimidine and amino-dimethylpyrimidine derivatives show promise for therapeutic applications.
• The study advances environmentally benign synthetic methodologies for bioactive heterocyclic compounds.
• Highlights the potential of compound 4i as a lead candidate for further drug development.