1,2,3-Triazolyl indole-piperazine hybrids as potential anti-tubercular agents: design, synthesis, in vitro, and in silico evaluation

Tuberculosis remains one of the major infectious diseases and continues to pose a significant public health challenge globally. In the present study, two sets of novel 1,2,3-triazolyl indole-piperazine derivatives (R1-R17) were designed, synthesized and evaluated for their antitubercular potential against Mycobacterium tuberculosis H37Rv. In addition, toxicity, antibacterial studies, molecular docking, molecular dynamics (MD) simulations, in silico ADME, and DFT analysis were carried out to understand the pharmacological relevance and molecular behavior of the title compounds. The integrated in vitro and in silico studies identified three promising lead molecules (R11, R13 and R15) with significant antitubercular activity and emphasizing the importance of the 1,2,3-triazolyl indole-piperazine scaffold for the development of next-generation anti-TB therapeutics.