Adhikari, SumanNath, SouravKansiz, SevgiBalidya, NabajyotiPaul, Anirban KumarDege, NecmiSahin, Onur2025-03-232025-03-2320240162-01341873-3344https://doi.org/10.1016/j.jinorgbio.2024.112598https://hdl.handle.net/11486/6512In this work, we report on the synthesis of a novel zinc(II) coordination compound [ZnL 2 ] ( 1 ), which was readily obtained from the reaction of Zn(OAc) & sdot; 2H 2 O and N ' -(pyridin-2-ylmethylene)nicotinohydrazide ( HL ) in methanol. Recrystallization of 1 from dimethylformamide under ambient conditions allowed to produce yellow blocklike crystals of 1 & sdot; H 2 O. Complex 1 & sdot; H 2 O was characterized by FT-IR and 1 H NMR spectroscopy, while its optical properties were studied by UV - vis and spectrofluorimetry in methanol. The crystal structure of the title complex was revealed by single crystal X-ray diffraction and further explored in detail by the Hirshfeld surface analysis. Theoretical investigations based on the DFT calculations have also been applied to show the electronic properties of complex 1 . The antitumor activities of the parent ligand HL and complex 1 were studied using Dalton ' s lymphoma malignant cancer model. Both compounds were found to induce concentration -dependent cytotoxicity and apoptotic cell death, leading to a decrease in cell viability, body weight, and tumor volume in mice with the superior activity of complex 1 over HL . Mice treated with complex 1 demonstrated an increase in life span with a survival period of 23 days. Finally, using a molecular docking approach, we have probed complex 1 to inhibit the recombinant mouse tumor -necrosis factor alpha (mTNF).eninfo:eu-repo/semantics/closedAccessNicotinohydrazideZincCrystal structureDFTCytotoxicityMolecular dockingArticle25710.1016/j.jinorgbio.2024.112598387631012-s2.0-85193454579Q1WOS:001243682800001Q1