Synthesis and in-silico analysis of some 4-bromophenyl enones

Nine substituted styryl 4-bromophenyl ketones were synthesized by potassium hydrogen phthalate (KHC 6 H 4 O 4 ) assisted crossed-aldol condensation of 4-bromoacetophenone and benzaldehydes in stirring method. This method yields more than 80 % product. In this condensation, the effect of solvents was studied. The purities of these enones were analyzed by their data reported earlier in literature. The molecular structure of 4-bromophenyl chalcones was investigated using Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory. The simulations provide insights into total energy, frontier molecular orbitals (HOMO and LUMO), and molecular electrostatic potential (MEP) surfaces. Molecular docking analysis of 4-bromophenyl chalcones against D-glutamate ligase (PDB ID:1UAG) bacterial protein that gives highest binding affinity value -6.63 with the compound 1c. ADMET results support the further development of pharmacologically active drugs. The enzyme target prediction ligand-based method demonstrates 4-bromophenyl chalcone derivatives ( 1a-i ) effective inhibitors of oxidoreductase, kinases, and proteases enzymes. These findings revealed 4-bromophenyl chalcone derivatives as potential candidates for therapeutic applications.