Design, Synthesis, Antimicrobial Evaluation and In Silico Studies of Novel Indole Clubbed Pyrazole Linked 1,2,3-Triazole Derivatives

A series of novel indole–pyrazole–triazole hybrids (6a–o) was synthesized using a copper(I)-catalyzed azide-alkyne cycloaddition (click chemistry) under microwave irradiation. The target compounds were obtained in good yields from readily available, low-cost starting materials under simple reaction conditions. Structural confirmation of the synthesized compounds was achieved using ¹H NMR, ¹³C NMR, IR, and mass spectrometry. The synthesized hybrids were then evaluated for their in vitro antimicrobial activity against bacterial strains Bacillus subtilis , Staphylococcus aureus , Escherichia coli , Pseudomonas aeruginosa , and fungal strains Aspergillus niger and Candida albicans . Among all the compounds, 6b, 6j, 6m, and 6o demonstrated potent antibacterial activity comparable to the standard drug Chloramphenicol, while compounds 6j and 6n showed superior antifungal activity compared to Nystatin. The most active compounds were further analyzed through molecular docking studies using Autodock, targeting DNA gyrase (PDB ID: 1KZN) and sterol 14α-demethylase (PDB ID: 5TZ1) proteins. Additionally, ADME properties were assessed to evaluate the pharmacokinetic potential of all synthesized compounds.