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Iranian Journal of Chemistry and Chemical Engineering، جلد ۴۴، شماره ۸، صفحات ۱۹۹۴-۲۰۰۶
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عنوان انگلیسی Preparation of Novel Nano-Sized [ZnI₂(Im)₂] via Sonochemical Synthesis: Crystallography, Hirshfeld Surface Analysis and Molecular Docking
چکیده انگلیسی مقاله 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.
کلیدواژه‌های انگلیسی مقاله nano Zn(II),Imidazole,supramolecular,Sonochemical,Hirshfeld,Molecular Docking
نویسندگان مقاله Zahra Shariati |
Department of Chemistry, Ahv. C., Islamic Azad University, Ahvaz, I.R. IRAN

Mohammad Kazem Mohammadi |
Department of Chemistry, Ahv. C., Islamic Azad University, Ahvaz, I.R. IRAN

Payam Hayati |
Advanced Surface Engineering and Nano Materials Research Center, Department of Chemistry, Ahv. C., Islamic Azad University, Ahvaz, I.R. IRAN

Fazlollah Eshghi |
Department of Chemistry, College of Sciences, Shiraz University, Shiraz, I.R. IRAN

نشانی اینترنتی https://ijcce.ac.ir/article_725468_d29f738d83de859820ffa4629dd864f0.pdf
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