In-silico Design, Synthesis and Characterization of Isatin based clicked
scaffold as an antibacterial Agent
Abstract
Human health is having a severe threat by bacterial infection. As it
attracted researchers to work and synthesize antibacterial agents. This
work develops Isatin-1,2,3-triazole as an antibacterial agent using
one-pot synthesis i.e., click chemistry. In-vitro antibacterial activity
of Isatin-1,2,3-triazole was evaluated against common pathogens,
Gram-negative (Escherichia coli) and Gram-positive (Staphylococcus
aureus) pathogens by microdilution method as well as well-diffusion
method. The results showed that Triazole has enhanced antibacterial
activity of Isatin against E. coli, and S. aureus. Structure-activity
analysis and molecular docking studies revealed that the antibacterial
activity of Triazole-tethered Isatin tosyl azide is particularly better
as compared to N-propargyl Isatin. Furthermore, Isatin triazole showed
best binding affinity with Staphylococcus aureus (PDB ID:4TU5) and E.
coli (PDB ID:6YD9) bacteria proteins which are -10.44KJ/mol and
-8.4KJ/mol. Isatin triazole showed high GI absorption and low toxicity
parameters and its satisfied Lipinski’s rule of five and passed Veber,
and Ghose rules. It’s also maintained the stability with the proteins
during md simulation for 100 ns. Overall, the study found that these
Isatin triazole molecules have considerable therapeutic qualities, and
their in-silico analysis strongly suggests that more clinical research
can be conducted to gain insight into the mechanisms of action in
healing a range of bacterial diseases.