Synthesis, Structure, DFT Calculations, and In Silico Toxic Potential of Ni(II), Zn(II), and Fe(II) Complexes with a Tridentate Schiff Base

The Schiff base ligand has been synthesized from 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3- c ]pyridine-3-carboxylate, and complexed with Ni(II), Zn(II), and Fe(II). Elemental analysis, spectral data and calculations on the DFT/UB3LYP/LANL2DZ level of the...

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Bibliographic Details
Published in:Russian journal of general chemistry 2021-08, Vol.91 (8), p.1572-1577
Main Authors: Turan, N., Tanış, E., Buldurun, K., Çolak, N.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Chemistry/Food Science
Coordination compounds
Hydroxybenzaldehydes
Imines
Iron
Ligands
Mathematical analysis
Nickel
Proteins
Toxicity
Zinc
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Summary:The Schiff base ligand has been synthesized from 5-bromo-2-hydroxybenzaldehyde and ethyl 6-acetyl-2-amino-4,5,6,7-tetrahydrothieno[2,3- c ]pyridine-3-carboxylate, and complexed with Ni(II), Zn(II), and Fe(II). Elemental analysis, spectral data and calculations on the DFT/UB3LYP/LANL2DZ level of the ligand and its metal(II) complexes have supported geometric and electronic characteristics of the compounds. Interactions of the products with 16 target proteins have been simulated. Kinetics stability, binding affinities (IC 50 ), and toxic potential (TP) of the ligand-protein complexes have been approached with the aid of molecular simulation. The ligand has been identified as a compound of low toxicity.
ISSN:1070-3632
1608-3350
DOI:10.1134/S107036322108020X