Exploring Indolyl Triazoles: Synthesis, Computational Profiling and Antimicrobial Assessment

In this work, a series of new indolyl-triazole compounds (IT1-8) were synthesized, characterized and evaluated for their in vitro antimicrobial activities. The synthesis involved reactions of indole acetic acid and hydrazine, followed by cyclization with various reagents, yielding triazole compounds elucidated by TLC, IR, NMR, and mass spectral data. Computational profiling using PASS and Molinspiration indicated potential antitubercular and anticancer activities, with compounds IT1 and IT2 showing high bioactivity scores. ProTox 3.0 analysis identified compound IT5 as the safest compound regarding toxicity. The synthesized indolyl-triazoles exhibited significant antimicrobial activity, especially against Mycobacterium tuberculosis and various bacterial strains. The experimental assessments revealed unexpected antibacterial activities, particularly in compounds IT5 and IT6, highlighting the significance of halogenated phenyl rings and indolyl moieties in their efficacy. The study underscores the potential of indolyl-triazoles as antimicrobial agents and the role of computational tools in drug discovery, while also noting the discrepancy between in silico predictions and experimental results, suggesting the need for further exploration of structure-activity relationships (SAR).