Identification of novel potential ricin inhibitors by virtual screening, molecular docking, molecular dynamics and MM-PBSA calculations: a drug repurposing approach.

Botelho, Fernanda D; Santos, Marcelo C; Gonçalves, Arlan S; França, Tanos C C; LaPlante, Steven R; de Almeida, Joyce S F D

Botelho, Fernanda D; Santos, Marcelo C; Gonçalves, Arlan S; França, Tanos C C; LaPlante, Steven R; de Almeida, Joyce S F D.

Afiliação

Botelho FD; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.
Santos MC; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.
Gonçalves AS; Federal Institute of Education Science and Technology - unit Vila Velha/ES, Brazil.
França TCC; PPGQUI (Graduate Program in Chemistry), Federal University of Espirito Santo - Unit Goiabeiras, Vitória/ES, Brazil.
LaPlante SR; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro/RJ, Brazil.
de Almeida JSFD; INRS, Centre Armand-Frappier Santé Biotechnologie, 531 Boulevard des Prairies, Laval, QC, Canada.

J Biomol Struct Dyn ; 40(12): 5309-5319, 2022 08.

Article em En | MEDLINE | ID: mdl-33410376

Assuntos

Ricina; Antídotos; Reposicionamento de Medicamentos; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Ricina/química; Ricina/metabolismo; Ricina/farmacologia

Palavras-chave

Ricin inhibitors; biological warfare agents; drug repurposing; ricin; virtual screening

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Ricina Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Ricina Idioma: En Ano de publicação: 2022 Tipo de documento: Article