Title : Synthesis, crystallographic elucidation, and anticancer evaluation of totarol–1,2,3-triazole hybrids
Abstract:
The incorporation of 1,2,3-triazole motifs into natural products is a powerful strategy to improve biological activity. In this study, totarol-based 1,2,3-triazole hybrids were synthesized via copper-catalyzed azide–alkyne cycloaddition (CuAAC) click chemistry. This approach enabled the efficient construction of structurally diverse hybrid molecules.
Structural characterization was achieved using NMR, FT-IR, and HRMS techniques, while single-crystal X-ray diffraction provided unambiguous structural validation for selected derivatives. DFT calculations were performed to investigate electronic properties and molecular reactivity, and molecular docking studies were carried out to predict binding interactions with cancer-related targets.
In vitro cytotoxic evaluation against fibrosarcoma HT-1080 cells revealed that several triazole hybrids exhibited significant anticancer activity. The experimental findings were in good agreement with docking results and DFT-derived descriptors, confirming the relevance of triazole hybridization in enhancing the anticancer potential of totarol.
