Theoretical study of the hydrogen bonding interaction between Levodopa and a new functionalized pillared coordination polymer designed as a carrier system

The solvothermal reaction of Co(NO3)2⋅6H2O, Pyrazine (L1) and 5-Aminoisophthalic acid (L2) let to the formation of a new functionalized pillared coordination polymer with possible application as a carrier system for drug delivery. The X-ray diffraction confirmed the structure of the material and theoretical density functional calculations using a non-empirical hybrid functional PBE0 were done to evaluate the possible hydrogen bonding interaction between the free amine group present in the pillared material and the carboxylic unit belonging to the pharmaceutical Levodopa. The stabilization energy for the model proposed resulted in 11 kcal/mol.