Design, synthesis, characterization, and antimicrobial potential of peptide derivatives of jurubidine: in-vitro and in-silico study

Herein, we report the synthesis of peptide derivatives of Jurubidine (2a–2h) with a significant yield ranging from 79 to 88% which were characterised by 1H NMR,13C NMR, Mass, and IR spectroscopy. Thereafter, we investigated their antimicrobial and antifungal potency through minimum inhibitory concentration (MIC), and virtually predict the possible mechanism of inhibition via targeting three key proteins. The antimicrobial activity for all the compounds ranging from 100 ± 2.20 to 220 ± 2.65 µg/mL against microbial strains was better than the reference drugs. The compounds 2g and 2h were having better MIC values against all the bacterial strains and also against fungal strains. Physiochemical properties and toxicity profile illustrated that 2h followed by 2f and 2g were the best suitable drug candidate with high GI-absorption. In conclusion, 2g (dipeptide derivative) was found to be most potent antifungal whereas 2h (monopeptide derivative) was the most potent antibacterial compound.