Synthesis, crystal structure, Hirshfeld surface analysis and quantum chemical calculations, molecular docking studies of pyridazine-based ligand and its Zn(II) complex

The compound 3-chloro-6-{(2E)-2-1-(4-methylphenyl)ethylidenehydrazinylpyridazine (L), which was previously obtained by Ghazaryan et al., was synthesized, and the ZnIIL2 complex was obtained by adding Zn(NO3)2.H2O to ligand (L). The structures were elucidated by thermal, mass, molar conductivity, UV-Vis, magnetic measurements, NMR, FT-IR, ICP-OES, XRD and single-crystal X-ray techniques. The synthesis of ZnIIL2 was performed in a high-pressure steel reactor under controlled thermal conditions. The DFT-B3LYP/6-31G(d, p) method was preferred for all theoretical calculations. Spectroscopic data show that ZnIIL2 has a distorted octahedral geometry. According to in-silico studies, ZnIIL2 was found to have potential as a new drug candidate against breast cancer.