Supramolecular interactions, electronic properties and docking studies of Bis (2-amino-4,6-dimethylaminopyrimidin-1-ium gallate) Trihydrate: Implications for Cancer cell interactions

A multicomponent salt, bis(2-amino-4,6-dimethylaminopyrimidin-1-ium gallate) trihydrate, was synthesized and analyzed through single-crystal X-ray diffraction. The compound crystallized with two 2-amino-4,6-dimethylaminopyrimidin-1-ium gallate molecule along with six water molecules in an asymmetric unit. The presence of multiple donor and acceptor sites within the structure promotes the formation of supramolecular ladders and other architectural arrangements. The crystal structure was further investigated by DFT calculations to understand the molecular geometry, vibrational properties, Frontier molecular orbitals, Excited states, Natural bond orbitals and hyperpolarizability. The above calculations were performed on monomer, dimer and dimer with water molecules. The computed results were discussed in detail and compared with previously reported molecules. Consequently, molecular docking studies were performed using Glide protocol available in Maestro Schrodinger software. The computed and docking results were compared with similar molecules and the properties were discussed in detail.