By employment of a semi-rigid carboxylic acid ligand 5,5' -((5-carboxy-1,3-phenylene)bis(azanediyl))diiso- phthalic acid (H₅L) with the -NH- joints, a new porous metal-organic framework (MOF) based on Zn(II) ions as nodes has been generated in success, and its chemical formula is {[Zn₃(m₃-OH)(L)(H₂O)₃]·3DEF·H₂O}_n (1). Owing to its Lewis basic -NH- joints and the π-electron-rich benzene rings on the skeleton, the activated complex 1 offers a favourable pore environment for binding C₂H₂ in preference to CO₂ and CH₄. The inhibitory activity of compound on the liver cancer viability was determined through exploiting the Cell Counting Kit-8 kit. Afterwards, the invasion and migration ability for the liver cancer cells was measured after indicated treatment. Multiple binding interactions are identified by performing the molecular docking simulation, indicating the stabilization effect of the Zn complex towards the target protein, and therefore, the proposed drug molecule exhibits good anticancer activities.

Keywords: metal-organic framework, porous framework, gas separation, liver cancer, molecular docking.