Synthesis of Diphenyl Pyridazinone-based flexible system for conformational studies through weak noncovalent interactions: Application in DNA binding

This paper reports conformational studies of pyridazinone-based flexible dimer connected through diethylamine linker. The conformational studies have been done by X-ray crystal structure and DFT calculation. Further, after crystallization, the compound has shown two types of crystals, one is hydrated and another one is non-hydrated. The hydrated and non-hydrated crystals showed difference in their conformation due to the presence of water in crystal lattice of hydrated crystal. The difference in their conformation has been proved by crystallographic studies, DSC curves and detailed analysis of Hirshfeld surfaces and fingerprint plots facilitating a comparison of intermolecular interactions. Along with conformational studies, this compound also showed DNA binding, as revealed in docking simulation studies. Graphical Abstract Crystallographic study of diphenyl pyridazinone-based flexible dimer 3 hydrated and non-hydrated crystals), showed folded conformation in spite of long linker due to intramolecular N-H···N, N-H···O, C-H···O, C-H···N and N-H··· π interactions. The docking simulations revealed that molecule 3 has DNA binding ability.