Novel complexes with ONNO tetradentate coumarin schiff-base donor ligands: x-ray structures, DFT calculations, molecular dynamics and potential anticarcinogenic activity.
Biometals
; 34(1): 119-140, 2021 02.
Article
em En
| MEDLINE
| ID: mdl-33185808
ABSTRACT
The synthesis of eight novel Zn(II), Co(II), Cu(II), Ni(II) and Pt(II) complexes (2-9) derived from the ONNO tetradentate coumarin Schiff-Base donor ligands, L1 and the novel L2, was performed. All compounds were characterized by analytical, spectrometry and spectroscopy techniques. Complexes 2-4 were also characterized by DFT calculations and the structures of 5 and 6 were determined by single-crystal X-ray diffraction analysis. A cytotoxicity study was carried out through an MTT assay in the carcinogenic cell line HeLa and the noncarcinogenic cell lines HFF-1 and HaCaT. The results indicated that among all the evaluated compounds, 2 and 6 presented the best anticarcinogenic potential against HeLa cells with an IC50 of 3.5 and 4.1 µM, respectively. In addition, classical molecular dynamics simulations were performed on the synthesized coordination compounds bound to G4 DNA architectures in the scope of shedding light on their inhibition mode and the most conserved interactions that may lead to the biological activity of the compounds.
Palavras-chave
Texto completo:
1
Base de dados:
MEDLINE
Assunto principal:
Anticarcinógenos
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Metais Pesados
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Cumarínicos
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Complexos de Coordenação
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Simulação de Dinâmica Molecular
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Teoria da Densidade Funcional
Limite:
Humans
Idioma:
En
Ano de publicação:
2021
Tipo de documento:
Article