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Synthesis, crystal structures, molecular docking, and urease inhibitory activity of transition metal complexes with 2-[4-(4-fluorophenyl)piperazin-1-yl]acetic acid

Zhi-Jian Chen, Chun-Na Xu, Jin-Long Zhu, Dan-Dan Yang, Shan-Shan Zhao, Ya-Nan Chen, Shao-Song Qian

Abstract


Two novel mononuclear complexes, [Cu(L)2(H2O)]·2H2O (1) and [Ni(L)2(H2O)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 IC50 value of 0.15±0.08 µM, while 2 showed no inhibitory activity.


Keywords


Complexes; Crystal structure; Urease inhibitor; Molecular docking

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DOI: http://dx.doi.org/10.17344/acsi.2015.2109

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Copyright (c) 2016 Zhi-Jian Chen, Chun-Na Xu, Jin-Long Zhu, Dan-Dan Yang, Shan-Shan Zhao, Ya-Nan Chen, Shao-Song Qian

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