A combination of experiment and molecular simulation studies on a new metal-organic framework showing pH-triggered drug release

Abstract

A new Co(II)-based complex { [Co₂(L)(4,4'-Bipy)₂] · CH₃CN} _n (I) (H4L = 5,5'-(biphenyl-4,4'- diyl-bis(methylene))bis(oxy)diisophthalic acid, 4,4'-Bipy = 4,4'-bipyridine) has been synthesized and structurally characterized. Single-crystal X-ray analysis (CIF file CCDC no. 1406388) reveals that compound I has 3D pcu topology. The incorporation of the drug 5-fluorouracil (5-FU) into the desolvated I was around 15.0 wt % of dehydrated I. Complex I also shows a pH-triggered controlled drug release property. In addition, we used semiempirical AM1 method to investigate the adsorption of 5-FU to I at the molecular level.