Synthesis, spectroscopic, theoretical and computational investigations of novel indole fused tris-heterocyclic compounds: as high portentous antimicrobial agents

Background

In the human microbiome, bacteria seem to be far more prevalent than viruses, fungi, and protozoa, and bacterial illnesses are also common. As a result, microbial resistance poses serious problems for public health. Since growing bacterial and fungal resistance to antimicrobial medicines poses a serious danger to global public health, the development of novel antimicrobial medications is both urgently needed and crucial.

Materials and methods

Through spectroscopic examination, new indole fused tris heterocyclic compounds including triazole, thiazole,pyrrole and oxadiazole were clarified. We evaluated the compounds' in vitro antibacterial and antifungal efficacy using the agar diffusion technique. After checking the pharmacokinetic features and ADME in silico predictions, the made compounds were put through molecular docking studies and DFT calculations.

Results

The compounds such as 10 a,11,13,14,and 17 displayed a significant antimicrobial activity against selected microbial pathogens. The docking study revealed that all the compounds have showed very good docking score against Escherichia coli.and compound 10b and 14 showed reasonable binding modes in the active site of the enzyme.In silico predictions of ADME and pharmacokinetic parameters indicated that few compounds appear to possess high pharmacological activity, they demonstarte good absorption, permiability and oral bioavailability.

Conclusions

The antibacterial and antifungal activity of indole fused tris heterocyclic compounds, including 10a, 13, 14, and 17, demonstrated significant antimicrobial efficacy. Docking studies, ADME, and pharmacokinetic parameters further support the results. The results indicate that compounds 10a, 13, 14, and 17 represent a promising avenue for the development of new antimicrobial drugs.