Synthesis, Structure, DFT Calculations, and In Silico Toxic Potential of Ni(II), Zn(II), and Fe(II) Complexes with a Tridentate Schiff Base
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Tarih
2021
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 (IC50), 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.
Açıklama
Anahtar Kelimeler
DFT calculations, HOMO and LUMO levels, toxicology, Schiff base, metal complex
Kaynak
Russian Journal Of General Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
91
Sayı
8
