Combined Conceptual-DFT, Quantitative MEP Analysis, and Molecular Docking Study of Benzodiazepine Analogs

In the present work, a combined approach based on conceptual-DFT formalism and molecular docking simulations were performed to investigate the chemical reactivity of six Benzodiazepine analogs. Chemical reactivity descriptors derived from the conceptual DFT were determined and discussed to explain...

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Detalhes bibliográficos

Principais autores:	Rachida Djebaili, Nadjib Melkemi, Samir Kenouche, Ismail Daoud, Mohammed Bouachrine, Halima Hazhazi, Toufik Salah
Formato:	Artigo
Idioma:	Inglês
Publicado em:	Universidade Federal de Mato Grosso do Sul 2021-10-01
coleção:	Orbital: The Electronic Journal of Chemistry
Assuntos:	Benzodiazepine; dual descriptor; quantitative MEPanalysis; binding site, GABAA, molecular docking
Acesso em linha:	https://periodicos.ufms.br/index.php/orbital/article/view/15577
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