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)ethylidene]hydrazinylpyridazine (L), which was previously obtained by Ghazaryan et al., was synthesized, and the Zn^IIL₂ 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 Zn^IIL₂ 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 Zn^IIL₂ has a distorted octahedral geometry. According to in-silico studies, Zn^IIL₂ was found to have potential as a new drug candidate against breast cancer.