Exploration of novel imidazo[4,5-b]indoles scaffolds as multi target peroxidase, acetylcholinesterase, and butyrylchloinesterase inhibitors: synthesis, spectral analysis, and molecular docking studies

We herein report the design, synthesis, and biological activities of substituted imidazo[4,5-b] indoles 5(a–f) as a powerful antioxidant and anti-Alzheimer's disease activity. The synthesized molecules were characterized using spectroscopic techniques, including infrared spectroscopy, nuclear magnetic resonance (1H and13C), mass spectrometry, and elemental analysis. The predictions regarding drug-likeness and toxicity, including favorable bioavailability of all the synthesized compounds, were disclosed. Furthermore, these newly synthesized compounds 5(a–f) demonstrated excellent inhibitory potential against peroxidase, acetylcholinesterase (AChE), and butyrylcholinesterase (BChE). Among the compounds, compound 5f showed excellent inhibitory activity with IC50 values of 08.52 ± 0.32 μM, 05.29 ± 0.09 μM, and 08.28 ± 0.10 μM against peroxidase, AChE, and BChE, respectively. Finally, the compounds described above were subjected to in silico molecular modeling against cytochrome c peroxidase (PDB ID: 2X08), AChE (PDB ID: 7E3H), and BChE (PDB ID: 4BDS). The compounds exhibited excellent binding interactions with all the proteins synthesized above.