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

Herein, we report the synthesis of peptide derivatives of Jurubidine (<b>2a–2h</b>) 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 <i>via</i> 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 <b>2g</b> and <b>2h</b> were having better MIC values against all the bacterial strains and also against fungal strains. Physiochemical properties and toxicity profile illustrated that <b>2h</b> followed by <b>2f</b> and <b>2g</b> were the best suitable drug candidate with high GI-absorption. In conclusion, <b>2g</b> (dipeptide derivative) was found to be most potent antifungal whereas <b>2h</b> (monopeptide derivative) was the most potent antibacterial compound.