Synthesis, Characterization, Antimicrobial Activity, and Molecular Docking Study of Newer Chalcone-based Triazolo Pyrimidine Compounds

:: In this work, we present the synthesis of a newer series of 15 chalcone-based pyrimidine compounds 4a-o. All the compounds were characterized by elemental analysis, melting point determination, mass, FTIR, and NMR analysis. We have evaluated the antimicrobial activity of these compounds. The compounds showed good inhibition activity towards different bacterial and fungal species such as S. aureus, S. pneumonia, E. coli, P. aeruginosa, Candida albicans, Aspergillus niger, and Alternaria alternata. Compounds 4c, 4h, 4k, and 4g showed comparable activities to those of commercially available drugs. Molecular docking study showed good interaction between each of the compounds and DNA gyrase enzyme. The docking score of the compounds ranges between -8.0 to -8.9 kcal/mol. Further, the ADMET analysis indicated the potential of the compounds as a drug candidate.