Pyrimidine Derivatives: Prediction of the Biological Activity Spectrum and Ecological Safety

Most pyrimidine derivatives are biologically active, and their broad range of applications necessitates studying their cellular activity against microorganisms. The antimicrobial activity of fluorine-substituted pyrimidine derivatives (2-mercapto-4-methyl-6-perfluorohexylpyrimidine, 2-methylmercapto-4-methyl-6-perfluorohexylpyrimidine, and 2-amino-4-methyl-6-perfluorohexylpyrimidine) was evaluated against bacterial (Bacillus subtilis, Escherichia coli) and yeast (Rhodotorula rubra, Candida tropicalis) cells, with 6-methyluracil included as a control compound. The derivatives showed activity against Bacillus subtilis, although there was no consistent concentration-response relationship. The minimum effective concentration for 2-methylmercapto-4-methyl-6-perfluorohexylpyrimidine and 2-amino-4-methyl-6-perfluorohexylpyrimidine was 5 mg/ml. Candida tropicalis exhibited lower sensitivity to the compounds. Notably, 2-amino-4-methyl-6-perfluorohexylpyrimidine displayed toxicological activity against Bacillus subtilis in the test medium. The impact of 2-mercapto-4-methyl-6-perfluorohexylpyrimidine and 2-amino-4-methyl-6-perfluorohexylpyrimidine on the growth of filamentous fungi, Aspergillus niger and Alternaria alternata, was also studied. The most significant inhibitory effect (up to 11.1%) was observed on the growth of Alternaria alternata by 2-mercapto-4-methyl-6-perfluorohexylpyrimidine in the tested concentration range. The biological properties of the compounds were predicted using two online platforms, Way2Drug (Pass Online) and SwissDrugDesign (SwissADME). The substances were predicted to have an inhibitory effect on protein kinase.