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Indole-functionalized 1,2,3-triazole derivatives: Synthesis, antimicrobial activity, molecular docking, DFT and ADME studies
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DOI：10.1016/j.molstruc.2026.146282.png)
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Abstract
En 中文
In the present work, indole-functionalized 1,2,3-triazole derivatives (8a-8l) were efficiently synthesized via Npropargylation of indole scaffolds followed by Cu(I)-catalyzed azide-alkyne cycloaddition (click chemistry) using a green and benign reaction protocol. The synthesized indole-triazole hybrids were characterized by FT-IR, 1 H and 13 C NMR spectroscopy, and mass spectrometry. All indole-triazole hybrids were screened for their in vitro antibacterial activity against S. marcescens and S. aureus, and antifungal activity against C. albicans and A. niger using the Kirby-Bauer disc diffusion method. Most of the indole-triazole derivatives exhibited moderate to promising antimicrobial activity, among which compounds 8g and 8h emerged as promising candidates. Molecular docking studies revealed strong binding affinities of the most active compounds with key microbial targets. Density functional theory (DFT) calculations at the B3LYP/6-31G(d,p) level provided insights into the electronic properties, reactivity descriptors, and charge distribution of the synthesized molecules. Furthermore, in silico ADME analysis suggested acceptable pharmacokinetic properties and drug-likeness profiles. This integrated experimental and computational investigation highlights indole-triazole hybrid scaffolds as promising compounds for the development of new antimicrobial agents.
Keywords:
Indole
3-triazole
Click chemistry
Antimicrobial activity
Molecular docking
DFT
ADME
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