Synthesizes, characterization, molecular docking and in vitro bioactivity study of new compounds containing triple beta lactam rings

•Triple B-lactam rings have been synthesised successfully.•The Triple B-lactam rings exhibit remarkable bioactivity.•Triple B-lactam rings have been studied by molecular docking and molecular dynamics simulation. Penicillin bioactivity is continuously decreased due to the misuses by people which resulted in an antibiotics resistance. However, B-lactam ring is still an effect group the attack bacterial infection. In this study, we aimed to synthesize compounds with triple B-lactam rings and study in vitro their bioactivity. Schiff bases were followed to form two effective ligands involving triple B-lactam rings that were also docked against Penicillin binding protein to show their abilities through computational simulation studies. The synthesis of the compounds was mainly performed in two major steps: the first step was to form three Schiff bases of the compound named as BTTP compound and the second step to perform a cyclisation to produce triple B-lactam rings named as BTTCDP compounds. The prepared compounds were then confirmed using various routinely spectroscopic methods such as FTIR, NMR and CHN techniques. In vitro study showed (MIC in µg ml−1) ranged from (0.254 and 0.568), respectively for both ligands. However, no inhibition was shown against fungus which could be considered as specific antibacterial. The molecular docking study showed the pockets of the binding with minimum free energy about -8.9 and -9.0 kcal/mol. All to gather, the two novel compounds containing triple B-lactam rings showed an effective bioactivity that are promising for in vivo studies in future.