Synthesis, Molecular Docking, and Pharmacological Evaluations of Novel Pyrimidine Derivatives

This study synthesized a new poly-fused pyrimidine derivatives 2-9 and examined their biological activity as antioxidants and antimicrobials. The molecular structures of the new derivatives were determined by elemental analysis and a variety of spectroscopic methods. Activity against bacterial (Escherichia coli and Bacillus subtilis) and fungal (Aspergillus niger and Candida albicans) pathogens was demonstrated by in vitro antimicrobial testing, indicating broad-spectrum potential. Their ability to reduce oxidative stress was further demonstrated by antioxidant profiling using DPPH radical scavenging tests. Strong binding affinities with important microbial enzymes were demonstrated by molecular docking experiments, which supported these findings and were consistent with their observed inhibitory effects. Drug-likeness and complementary in silico ADMET tests verified adherence to Lipinski's guidelines, indicating appropriateness for oral administration. In comparison to reference controls, a few of the synthesized compounds exhibited good pharmacological activity. Pharmacological activities, spectroscopic studies, and a thorough synthesis were all reported.