A base-promoted palladium-catalyzed cascade reaction is described to access the trifluoromethylated dipyridodiazepinone derivatives in an aqueous system (1,4-dioxane-H2O). This methodology uses simple chemicals, broad substrate scope, is waste minimized (E-factor = 0.3-0.9) and produces 11-CF3-tethered dipyridiodiazepinone derivatives in good to excellent yield. All the synthesized analogues were preliminary examined for antibacterial activity against E. coli and S. aureus and compared to the reference drugs. Further, inhibition of peptide deformylase enzyme and antibiofilm studies was performed and compound 5i exhibited the best inhibitory effect than the other analogues. Furthermore, these analogues were in silico analysed viz. molecular docking, molecular simulation, drug-likeness, physicochemical and ADMET studies. Results from biological evaluation and computational studies revealed that compound 5i could be used as a lead molecular structure for the development of novel antibacterial agents. In conclusion, green metrics evaluation of the defined protocol provides advantages in the synthesis of biologically active compounds.

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