Molecular inclusion process of urease inhibitors into cyclodextrins: a theoretical study

Use este identificador para citar ou linkar para este item: http://hdl.handle.net/1843/76333

Tipo:	Artigo de Periódico
Título:	Molecular inclusion process of urease inhibitors into cyclodextrins: a theoretical study
Autor(es):	Sayron Reis Ângelo de Fátima Luciana Guimarães Clébio Soares Nascimento Júnior
Resumo:	This paper reports a theoretical investigation on formation of host/guest inclusion complexes of two urease inhibitors into cyclodextrins. The main goals were to modeling and propose new supramolecular delivery systems of urease inhibitors. Structures and stabilization energies were calculated, in 1:1 and 2:1 M ratios, by DFT calculations. It was found that the hydrogen bonds formed between two CDs molecules play an important role in the complexes stabilization. With this work we are able to propose by a molecular modeling study new host/guest inclusion compound, being the BGA-1 and the β-CD the most suitable guest and host, respectively.
Assunto:	Química Ciclodextrinas Urease - Inibidores Funcionais de densidade
Idioma:	eng
País:	Brasil
Editor:	Universidade Federal de Minas Gerais
Sigla da Instituição:	UFMG
Departamento:	ICX - DEPARTAMENTO DE QUÍMICA
Tipo de Acesso:	Acesso Restrito
Identificador DOI:	https://doi.org/10.1016/j.cplett.2017.03.010
URI:	http://hdl.handle.net/1843/76333
Data do documento:	2017
metadata.dc.url.externa:	https://www.sciencedirect.com/science/article/pii/S0009261417302221
metadata.dc.relation.ispartof:	Chemical Physics Letters
Aparece nas coleções:	Artigo de Periódico

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