Evaluation of novel nitrophenol-triazole hybrid molecules: biological screening and computational profiling.

This study aimed to synthesize novel nitrophenol-triazole hybrid molecules, investigate their biological activities (cholinesterase inhibition, antioxidant, and anticancer effects), and profile them using computational methods (molecular docking, ADMET). Eight new hybrid compounds were successfully synthesized, and the crystal structures of compounds were determined by single-crystal X-ray diffraction analysis. Among the obtained compounds, derivative exhibited notable cholinesterase inhibitory activity with high potency and selectivity against acetylcholinesterase (AChE), demonstrating an IC value of 1.56 µM. The compounds displayed promising antioxidant capacity, especially in terms of ABTS radical scavenging activity, with IC values ranging narrowly from 8.01 µg/mL () to 8.52 µg/mL (). In anticancer activity evaluations, compound showed noteworthy cytotoxicity against the Caco-2 cell line with an IC value of 1.77 µM. In silico ADMET analyses predicted that most compounds adhere to Lipinski's Rule of Five and possess a favorable profile. Molecular docking studies elucidated the binding interactions, revealing binding energies of - 10.9 kcal/mol for compound with AChE and - 9.1 kcal/mol for compound with BuChE.