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Activity against bacterial (<jats:italic>Escherichia coli<\/jats:italic> and <jats:italic>Bacillus subtilis<\/jats:italic>) and fungal (<jats:italic>Aspergillus niger<\/jats:italic> and <jats:italic>Candida albicans<\/jats:italic>) pathogens was demonstrated by in vitro antimicrobial testing, indicating broad\u2010spectrum 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\u2010likeness 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.<\/jats:p>","DOI":"10.1002\/cbdv.202500477","type":"journal-article","created":{"date-parts":[[2025,4,7]],"date-time":"2025-04-07T14:44:29Z","timestamp":1744037069000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":8,"title":["Synthesis, Molecular Docking, and Pharmacological Evaluations of Novel Pyrimidine Derivatives"],"prefix":"10.1002","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-5066-1099","authenticated-orcid":false,"given":"Hemat S.","family":"Khalaf","sequence":"first","affiliation":[{"name":"Photochemistry Department Chemical Industries Research Institute, National Research Centre Cairo Egypt"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Amina A. 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