A PYRIDYL-TRIAZINE COMPLEX OF Co(II): SPECTROSCOPIC, STRUCTURAL, AND DOCKING STUDIES

Autor:	Farzin Marandi, Keyvan Moeini, Harald Krautscheid
Rok vydání:	2021
Předmět:	Hydrogen bond Stacking chemistry.chemical_element Aromaticity Inorganic Chemistry chemistry.chemical_compound Crystallography chemistry Docking (molecular) Materials Chemistry Molecule Physical and Theoretical Chemistry Single crystal Cobalt Triazine
Zdroj:	Journal of Structural Chemistry. 62:590-597
ISSN:	1573-8779 0022-4766
DOI:	10.1134/s0022476621040119
Popis:	A new cobalt(II) complex of 5-phenyl-3-(pyridin-2-yl)-1,2,4-triazine (PPTA), [Co(PPTA)2(NO3)2] (1), is prepared and identified by the elemental analysis, FTIR spectroscopy, and single crystal X-ray diffraction. The single crystal X-ray diffraction analysis of 1 reveals an octahedrally coordinated cobalt(II) complex containing two chelating N2-donor PPTA and two O-donor nitrato ligands in trans-conformation. In addition to hydrogen bonds in the crystal network of 1, there are π–π stacking interactions between aromatic rings of the adjacent complex molecules (pyridine⋯pyridine and pyridine⋯triazine). The ability of complex 1 to interact with nine selected biomacromolecules (BRAF kinase, CatB, DNA gyrase, HDAC7, rHA, RNR, TrxR, TS, Top II) is investigated by docking studies. The results show that in many cases, the studied compound can interact with proteins better than doxorubicin.
Databáze:	OpenAIRE
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