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Synthesis, crystal structures and urease inhibition of Ni(II) complexes constructed from Schiff bases with 2,2'-bipyridine as co-ligands.

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Title: Synthesis, crystal structures and urease inhibition of Ni(II) complexes constructed from Schiff bases with 2,2'-bipyridine as co-ligands.
Authors: Liu WY; Department of Pharmacy, Henan Provincial People's Hospital; People's Hospital of Zhengzhou University; People's Hospital of Henan University, Zhengzhou, Henan, 450003, China. SJun@zzu.edu.cn., Li HL; Department of Pharmacy, Kangda College of Nanjing Medical University, Lianyungang, 222000, China., Jia JS; Department of Pharmacy, Henan Provincial People's Hospital; People's Hospital of Zhengzhou University; People's Hospital of Henan University, Zhengzhou, Henan, 450003, China. SJun@zzu.edu.cn., Zhao WM; Department of Pharmacy, Henan Provincial People's Hospital; People's Hospital of Zhengzhou University; People's Hospital of Henan University, Zhengzhou, Henan, 450003, China. SJun@zzu.edu.cn., Sun J; Department of Pharmacy, Henan Provincial People's Hospital; People's Hospital of Zhengzhou University; People's Hospital of Henan University, Zhengzhou, Henan, 450003, China. SJun@zzu.edu.cn.
Source: Dalton transactions (Cambridge, England : 2003) [Dalton Trans] 2026 Jun 02; Vol. 55 (21), pp. 8258-8271. Date of Electronic Publication: 2026 Jun 02.
Publication Type: Journal Article
Language: English
Journal Info: Publisher: Royal Society of Chemistry Country of Publication: England NLM ID: 101176026 Publication Model: Electronic Cited Medium: Internet ISSN: 1477-9234 (Electronic) Linking ISSN: 14779226 NLM ISO Abbreviation: Dalton Trans Subsets: MEDLINE
Imprint Name(s): Original Publication: Cambridge, UK : Royal Society of Chemistry, c2003-
MeSH Terms: Urease*/antagonists & inhibitors , Urease*/metabolism , 2,2'-Dipyridyl*/chemistry , Coordination Complexes*/chemistry , Coordination Complexes*/chemical synthesis , Coordination Complexes*/pharmacology , Nickel*/chemistry , Nickel*/pharmacology , Enzyme Inhibitors*/chemistry , Enzyme Inhibitors*/chemical synthesis , Enzyme Inhibitors*/pharmacology, Schiff Bases/chemistry ; Schiff Bases/pharmacology ; Ligands ; Crystallography, X-Ray ; Molecular Structure ; Models, Molecular ; Molecular Docking Simulation
Abstract: In this study, three new Ni(II) complexes, namely, [Ni(C16H13Cl2NO3)(C10H8N2)]·H2O·2CH3OH (C1), [Ni(C16H13Cl2NO3)]·3H2O·CH3OH (C2), and [Ni(C16H13Cl2NO3)(C10H8N2)]·1.5H2O (C3), were synthesized using chlorinated Schiff base ligands derived from the condensation of 3,5-dichlorosalicylaldehyde with L/D-phenylalanine, combined with Ni2+ ions and 2,2'-bipyridine as a co-ligand (for C1 and C3). All complexes C1-C3 were characterized by single-crystal X-ray diffraction and elemental analysis. This study systematically investigates the influence of co-ligands (2,2'-bipyridine vs. solvent molecules) and amino acid configurations (L-vs.D-phenylalanine) on the structural stability and urease inhibitory activity of the complexes. In vitro urease inhibitory assays showed that C1 exhibited the most potent activity (IC50 = 10.68 ± 0.09 μM), which significantly surpassed the positive control AHA (IC50 = 27.73 ± 0.33 μM), followed by C3 (IC50 = 15.49 ± 0.29 μM) and C2 (IC50 = 36.49 ± 0.13 μM). Molecular docking indicated that C1 binds to the urease active pocket stably via hydrogen bonding with HIS593 and hydrophobic interactions with ARG439/ALA440. DFT calculations revealed that the carboxyl oxygen atoms of C1 are potential electrophilic attack sites, while pyridine ring regions are prone to nucleophilic attacks. Structure-activity relationship (SAR) analysis suggested that the L-phenylalanine fragment and 2,2'-bipyridine co-ligand are crucial for enhancing urease inhibitory activity. These findings provide valuable insights for the development of novel Schiff base metal complexes as potent urease inhibitors.
Substance Nomenclature: 0 (Schiff Bases)
EC 3.5.1.5 (Urease)
551W113ZEP (2,2'-Dipyridyl)
0 (Ligands)
0 (Coordination Complexes)
7OV03QG267 (Nickel)
0 (Enzyme Inhibitors)
Entry Date(s): Date Created: 20260514 Date Completed: 20260616 Latest Revision: 20260616
Update Code: 20260616
DOI: 10.1039/d6dt00460a
PMID: 42132793
Database: MEDLINE
Description
ISSN:1477-9234
DOI:10.1039/d6dt00460a