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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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Detalles Bibliográficos
Autores principales:	Hazhazi, Halima, Melkemi, Nadjib, Salah, Toufik, Bouachrine, Mohammed
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Elsevier 2019
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6819827/ https://www.ncbi.nlm.nih.gov/pubmed/31687555 http://dx.doi.org/10.1016/j.heliyon.2019.e02451

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