title: Synthesis, crystal structures, molecular docking, and urease inhibitory activity of transition metal complexes with 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid.
abstract: Two novel mononuclear complexes, [Cu(L)(2)(H(2)O)]·(2)H(2)O (1) and [Ni(L)(2)(H(2)O)(2)] (2) (HL = 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid) were synthesized and structurally determined by single-crystal X-ray diffraction. Their inhibitory activities were tested in vitro against jack bean urease. Molecular docking was investigated to determine the probable binding mode. The experimental values and docking simulation exhibited that complex 1 had better inhibitory activity than the positive reference aceto hydroxamic acid (AHA), showing IC(50) value of 0.15 ± 0.08 µM, while 2 showed no inhibitory activity.
authors.forename: Zhi-Jian
authors.initials: ZJ
authors.lastname: Chen
authors.forename: Chun-Na
authors.initials: CN
authors.lastname: Xu
authors.forename: Jin-Long
authors.initials: JL
authors.lastname: Zhu
authors.forename: Dan-Dan
authors.initials: DD
authors.lastname: Yang
authors.forename: Shan-Shan
authors.initials: SS
authors.lastname: Zhao
authors.forename: Ya-Nan
authors.initials: YN
authors.lastname: Chen
authors.forename: Shao-Song
authors.initials: SS
authors.lastname: Qian
mesh_terms: D056831:Coordination Complexes / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D004791:Enzyme Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry / Q000494:pharmacology; D062105:Molecular Docking Simulation; D028561:Transition Elements / Q000737:chemistry*; D014510:Urease / Q000037:antagonists & inhibitors*; D014961:X-Ray Diffraction
chemical_list: D056831:Coordination Complexes; D004791:Enzyme Inhibitors; D028561:Transition Elements; D014510:Urease