In Silico Study, Synthesis and In vitro MRSA Assay of Chalcone Substituted Chloro

Six chalcone derivatives C1-C6 were docked, simulated, synthesized, and tested for potential antibacterial activity. The docking results exhibited that all chalcones had lower binding energy than Piperacillin (-1.06 kcal/mol) in a range of -4.44 to -4.98 kcal/mol. Those compounds have similar hydrogen bond interactions with Piperacillin in the amino acids residue of Asn464. Compounds C3, C4, and C6 following the molecular dynamics simulation demonstrated greater stability than Piperacillin during the 50 ns simulation time. The synthesis of chalcones C3, C4, and C6 compounds has been successfully carried out through Claisen-Schmidt condensation and the products yield 91.2%, 93.6%, and 94.7%, respectively. Subsequently, based on the inhibition test, compound C6 exhibited higher antibacterial activity against MRSA than compounds C3 and C4. Compound C6 inhibited at 2 and 4% concentrations, with inhibition diameters of 15.4±0.3 and 17.4±0.23 mm, respectively. In conclusion, compound C6 demonstrated moderate antibacterial activity toward MRSA bacteria.