title: Synthesis, structure, protein binding of Cu(II) complexes with a tridentate NNO Schiff-base ligand.
abstract: Four new Cu(II) complexes (1, 2, 3 and 4) in the presence of different anions (Cl(-), Br(-), I(-) and ClO4(-)) have been prepared by tridentate NNN Schiff-base ligand (N,N-dimethyl-N'-[phenyl(2-pyridyl)methylene]ethane-1,2-diamine) and well characterized by single-crystal X-ray diffraction, elemental analysis, IR and UV-Vis spectroscopy. The interactions of complexes 1-4 with human serum albumin (HSA) have been investigated in Tris-HCl buffer solution at pH 7.4 by spectroscopic methods and a molecular docking technique. Experimental results proved that the four complexes quench the fluorescence of HSA through a static quenching mechanism. Thermodynamic parameters were calculated from Van't Hoff equation. The distance r between the donor (HSA) and acceptor (complexes 1-4) has been obtained by means of Förester resonance energy transfer (FRET). Molecular docking results indicated that the main active binding sites for complexes 1, 2 and 4 are site III in subdomain IB and for complex 3 is site II in subdomain III A. The combination of molecular docking results and fluorescence experimental results indicate that the interaction between 1-4 and HSA are dominated by hydrophobic forces as well as hydrogen bonds.
authors.affiliation: Key Laboratory of Jiangxi University for Functional Material Chemistry, College of Chemistry & Chemical Engineering, Gannan Normal University, Ganzhou, Jiangxi, China. Electronic address: meili2390@163.com.
authors.forename: Mei
authors.initials: M
authors.lastname: Li
authors.affiliation: Key Laboratory of Jiangxi University for Functional Material Chemistry, College of Chemistry & Chemical Engineering, Gannan Normal University, Ganzhou, Jiangxi, China.
authors.forename: ShuJuan
authors.initials: S
authors.lastname: Huang
authors.affiliation: Key Laboratory of Jiangxi University for Functional Material Chemistry, College of Chemistry & Chemical Engineering, Gannan Normal University, Ganzhou, Jiangxi, China.
authors.forename: Cheng
authors.initials: C
authors.lastname: Ye
authors.affiliation: Key Laboratory of Jiangxi University for Functional Material Chemistry, College of Chemistry & Chemical Engineering, Gannan Normal University, Ganzhou, Jiangxi, China. Electronic address: xieyr@gnnu.edu.cn.
authors.forename: YongRong
authors.initials: Y
authors.lastname: Xie
mesh_terms: D000970:Antineoplastic Agents / Q000138:chemical synthesis / Q000737:chemistry / Q000493:pharmacokinetics; D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry* / Q000493:pharmacokinetics; D003300:Copper / Q000737:chemistry* / Q000378:metabolism; D018360:Crystallography, X-Ray; D055808:Drug Discovery; D006801:Humans; D057927:Hydrophobic and Hydrophilic Interactions; D008024:Ligands; D062105:Molecular Docking Simulation; D011485:Protein Binding; D012545:Schiff Bases / Q000138:chemical synthesis* / Q000737:chemistry* / Q000493:pharmacokinetics; D012709:Serum Albumin / Q000378:metabolism*; D013050:Spectrometry, Fluorescence; D013056:Spectrophotometry, Ultraviolet; D013816:Thermodynamics; D014961:X-Ray Diffraction
chemical_list: D000970:Antineoplastic Agents; D056831:Coordination Complexes; D008024:Ligands; D012545:Schiff Bases; D012709:Serum Albumin; D003300:Copper
keywords: Cu complexes; Docking; HSA; Spectroscopy