Synthesis, Antimicrobial Activity and Molecular Docking of Some Novel 2-Aryl-4H-[1,3]-thiazolo[4,5-b]indoles

In present study, six novel 2-aryl-4H-[1,3]-thiazolo[4,5-b]indoles (4a-f) were synthesized by integrating thiazole and indole motifs through a three-component one-pot condensation involving isatin, ammonium thiocyanate and arylaldehydes. Structural confirmation  was achieved using IR, 1H NMR and mass spectrometric techniques. Molecular targets, bioactivity scores, drug-likeness, anti- tuberculosis and antibacterial properties and toxicity were all predicted using various computational techniques. To calculate binding  affinities to Mycobacterium tuberculosis enoyl-ACP reductase and Escherichia coli Topoisomerase IV, in vitro bioactivity studies were  performed and Schrödinger docking simulations were performed. Anti-tubercular efficacy was evaluated using the MABA method,  while antibacterial effectiveness against both Gram-positive and Gram-negative bacteria was assessed through the agar plate method.  The results highlight the potential of these heterocyclic molecular hybrids, positioning them as promising candidates for further lead  optimization in the development of more potent and safer pharmaceutical agents.