|作者：||Farzin Marandi, Keyvan Moeini, Akbar Arkak, Zahra Mardani, Harald Krautscheid|
1Inorganic Chemistry Department, Faculty of Chemistry , Urmia University , Urmia , I. R. Iran
2;Chemistry Department , Payame Noor University , Tehran , I. R. Iran
3;Institut für Anorganische Chemie , Universität Leipzig , Leipzig , Germany
|刊名：||Journal of Coordination Chemistry, 2018, Vol.71 (23), pp.3893-3911|
|来源数据库：||Taylor & Francis Journal|
|关键词：||Triazine; Cobalt; Nickel; DFT calculations; Docking studies;|
Abstract(#br)Two complexes of 5,6-di(2-furyl)-3-(2-pyridyl)-1,2,4-triazine (L), [Co(L)2(NO3)2] (1(#br)), and [Ni(L)2(NO3)2] (2(#br)), were prepared and identified along with L by elemental analysis, FT-IR, UV-Vis, and 1H NMR spectroscopies and single-crystal X-ray diffraction. All coordination modes of the 1,2,4-triazine unit and also of the nitrato ligand in coordination with cobalt and nickel atoms were studied by analysis of the Cambridge Structural Database (CSD) to compare with the new results. X-ray structure analysis of complexes 1(#br) and 2(#br) revealed that the metal atom in both complexes has an octahedral geometry with MN4O2 environment (M: Co (1(#br)), Ni (2(#br))). The ligand... acts as a bidentate NtzNpy-donor and forms a five-membered planar chelate ring. In addition to the hydrogen bonds, the crystal network is stabilized by π – π stacking interactions between pyridine rings of the ligands of adjacent complexes. The thermodynamic stability of the two conformational isomers of the 5,6-di(2-furyl)-3-(2-pyridyl)-1,2,4-triazine and their charge distribution patterns were studied by DFT and NBO analysis, respectively. The ability of the uncoordinated ligand conformers and complexes 1(#br) and 2(#br) to interact with nine selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, and Top II) was investigated by docking calculations and compared with that of doxorubicin. Also an analog of the ligand in which the furyl rings are replaced by phenyl groups is included in these studies.