preparation of novel nano-sized [zni₂(im)₂] via sonochemical synthesis: crystallography, hirshfeld surface analysis and molecular docking

A nano-sized zn(ii) coordination complex, [zni₂(im)₂] (1), was successfully synthesized through both solvothermal and sonochemical routes, resulting in an identical crystalline form. comprehensive characterization using pxrd, sem, ft-ir, and scxrd confirmed the n₂i₂ tetrahedral coordination environment around the zn(ii) center. our efficient examination uncovered that sonochemical parameters like time and temperature altogether affect the material’s morphology. hirshfeld surface analysis pinpointed the dominant non-covalent interactions responsible for crystal packing stabilization. furthermore, dft calculations and molecular docking studies explored the complex’s biological relevance. significantly, complex 1 demonstrated a favorable binding affinity of –20.6 kj /mol at the colchicine-binding site of tubulin, indicating its potential as an anticancer agent, facilitated by h–h-bonding, π–π, as well as electrostatic interactions. this integrative research establishes a robust structure-function correlation for a zn(ii)-imidazole system, showcasing its diverse synthetic pathways, distinct structural properties, and promising bioactive capabilities.