@article{Xiao2026, 
author = {Fengping Xiao and Xianggao Meng and Huiling Wang and Liyan Chen and Zhengping Fang and Yongge Wei},
title = {Polyoxometalatocyclophanes: Synthesis, structure, anti-leukemic activity, and molecular docking},
year = {2026},
journal = {Polyoxometalates},
volume = {5},
number = {3},
pages = {9140133},
keywords = {polyoxometalatocyclophanes, crystal structure, anti-leukemic activity, molecular docking, molecular dynamics simulation},
url = {https://www.sciopen.com/article/10.26599/POM.2026.9140133},
doi = {10.26599/POM.2026.9140133},
abstract = {A series of polyoxometalate-based cyclophanes (polyoxometalatocyclophanes) were synthesized via covalent linkage of Lindqvist-type hexamolybdate clusters with bis-arylimido ligands bearing flexible alkyl chains. Single-crystal X-ray diffraction and circular dichroism spectroscopy confirm that compound 3, ((n-C4H9)N)2[Mo6O17N(o-phenyl-O(CH2)5O-phenyl-o)N], undergoes spontaneous chiral resolution upon crystallization. Biological evaluation against the leukemia K562 cell line shows that, among the tested compounds, including aromatic amine ligands, hexamolybdate salts, and related polyoxometalatocyclophanes, compound 3 exhibits the highest inhibitory activity. At higher concentrations, its activity surpasses that of the positive control, 5-fluorouracil (5-FU). Molecular docking and molecular dynamics simulations indicate that the [Mo6O17N(o-phenyl-O(CH2)5O-phenyl-o)N]2− anion adopts a compact conformation and can effectively bind to the anti-apoptotic protein Bcl-2, with a predicted binding affinity of −27.39 kcal/mol.}
}