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Virtual screening and molecular dynamic study of potential new binders to mTOR.
Botelho, Fernanda D; Nepovimova, Eugenie; Kamil, Kuca; Franca, Tanos C C.
Afiliação
  • Botelho FD; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense (LMCBD), Military Institute of Engineering, Rio de Janeiro, RJ, 22290-270, Brazil.
  • Nepovimova E; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 500 03, Hradec Kralove, Czech Republic. Evzenie.N@seznam.cz.
  • Kamil K; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 500 03, Hradec Kralove, Czech Republic.
  • Franca TCC; Laboratory of Molecular Modeling Applied to Chemical and Biological Defense (LMCBD), Military Institute of Engineering, Rio de Janeiro, RJ, 22290-270, Brazil. tanos@ime.eb.br.
J Mol Model ; 28(10): 315, 2022 Sep 14.
Article em En | MEDLINE | ID: mdl-36104501
In the present work, a library of 239 frentizole derivatives formerly synthesized by our research group were virtually screened on the FRB domain of mTOR in a search of potential binders for further experimental evaluation. 39 compounds from this library were virtually selected and classified in 7 groups according to their structural features. 9 representative compounds of these 7 groups were further submitted to rounds of MD simulation and MM-PBSA calculations. Analysis of our results pointed to the most promising among these groups as binders to the FRB domain of mTOR. We believe that they structurally represent a priority portion of the original library for further experimental evaluation.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Serina-Treonina Quinases TOR Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha
Texto completo
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Simulação de Dinâmica Molecular / Serina-Treonina Quinases TOR Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: J Mol Model Assunto da revista: BIOLOGIA MOLECULAR Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Brasil País de publicação: Alemanha