DFT-based reactivity and combined QSAR, molecular docking of 1,2,4,5-Tetrazine derivatives as inhibitors of Pim-1 kinase

In the present work we have calculated several DFT reactivity descriptors for 1,2,4,5-Tetrazine at the B3LYP/6–311++G(d,p) level of theory in order to analyze its reactivity in vacuum and solvent phases. Whereas, the influence of the solvent was taken into account employing the PCM model. DFT-based...

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Detalhes bibliográficos

Principais autores:	Halima Hazhazi, Nadjib Melkemi, Toufik Salah, Mohammed Bouachrine
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Elsevier 2019-09-01
coleção:	Heliyon
Assuntos:	Pharmaceutical chemistry Theoretical chemistry Bioinformatics 1,2,4,5-Tetrazines Antitumor activity DFT
Acesso em linha:	http://www.sciencedirect.com/science/article/pii/S2405844019361110
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