title: Synthesis, crystal structures, DFT studies, molecular docking and urease inhibition studies of three Ni(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand.
abstract: Three Ni(II) complexes with a sexidentate N2O4-donor bis-Schiff base ligand, namely Ni(C36H34N2O8)·2CH3OH (1), Ni(C28H34N2O8S2)·H2O (2) and Ni(C40H36N4O8)·3CH3OH (3) (C36H34N2O8=1,2-bis(2-methoxy-6-formylphenoxy)ethane-l-phenylalanine; C28H34N2O8S2=1,2-bis(2-methoxy-6-formylphenoxy)ethane-l-methionine; C40H36N4O8=1,2-bis(2-methoxy-6-formylphenoxy)ethane-l-tryptophan) were synthesized and structurally characterized. Theoretical studies of the three complexes were carried out by density functional theory (DFT) Becke's three-parameter hybrid (B3LYP) method employing the 6-31G basis set. Moreover, the inhibitory activities were tested in vitro against jack bean urease. At the same time, molecular docking was investigated to determine the probable binding mode by inserting the complexes into the active site of jack bean urease. The experimental values and docking simulation exhibited that complex 3 showed strong inhibitory activity (IC50=11.27±2.08μM) compared with the positive reference acetohydroxamic acid. Their structure-activity relationships were further discussed.
authors.affiliation: Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao, China.
authors.forename: Hu
authors.initials: H
authors.lastname: Wang
authors.affiliation: Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao, China.
authors.forename: Tianxiang
authors.initials: T
authors.lastname: Lan
authors.affiliation: Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao, China.
authors.forename: Xia
authors.initials: X
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao, China.
authors.forename: Dongmei
authors.initials: D
authors.lastname: Zhang
authors.affiliation: Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao, China.
authors.forename: Caifeng
authors.initials: C
authors.lastname: Bi
authors.affiliation: Key Laboratory of Marine Chemistry Theory and Technology, Ministry of Education, College of Chemistry and Chemical Engineering, Ocean University of China, Qingdao, China. Electronic address: fanyuhua301@163.com.
authors.forename: Yuhua
authors.initials: Y
authors.lastname: Fan
mesh_terms: D018360:Crystallography, X-Ray; D062105:Molecular Docking Simulation; D009532:Nickel / Q000737:chemistry*; D009589:Nitrogen Oxides / Q000737:chemistry*; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry
chemical_list: D009589:Nitrogen Oxides; D009942:Organometallic Compounds; D009532:Nickel
keywords: DFT studies; Molecular docking; Ni(II) complexes; Urease inhibitors; X-ray structures