Discovery of Small-Molecule VapC1 Nuclease Inhibitors by Virtual Screening and Scaffold Hopping from an Atomic Structure Revealing Protein-Protein Interactions with a Native VapB1 Inhibitor.

Sun, Hongmao; Coussens, Nathan P; Danchik, Carina; Wachsmuth, Leah M; Henderson, Mark J; Patnaik, Samarjit; Hall, Matthew D; Molinaro, Ashley L; Daines, Dayle A; Shen, Min

Sun, Hongmao; Coussens, Nathan P; Danchik, Carina; Wachsmuth, Leah M; Henderson, Mark J; Patnaik, Samarjit; Hall, Matthew D; Molinaro, Ashley L; Daines, Dayle A; Shen, Min.

Afiliação

Sun H; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Coussens NP; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Danchik C; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Wachsmuth LM; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Henderson MJ; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Patnaik S; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Hall MD; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.
Molinaro AL; Office of the Dean, College of Sciences, Old Dominion University, Norfolk, Virginia 23529, United States.
Daines DA; Office of the Dean, College of Sciences, Old Dominion University, Norfolk, Virginia 23529, United States.
Shen M; National Center for Advancing Translational Sciences (NCATS), 9800 Medical Center Drive, Rockville, Maryland 20850, United States.

J Chem Inf Model ; 62(5): 1249-1258, 2022 03 14.

Article em En | MEDLINE | ID: mdl-35103473

Assuntos

Antitoxinas; Toxinas Bacterianas; Antitoxinas/química; Proteínas de Bactérias/química; Toxinas Bacterianas/química; Toxinas Bacterianas/metabolismo; Haemophilus influenzae/química; Haemophilus influenzae/metabolismo; Humanos; Ribonucleases/metabolismo

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Toxinas Bacterianas / Antitoxinas Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Limite: Humans Idioma: En Revista: J Chem Inf Model Assunto da revista: INFORMATICA MEDICA / QUIMICA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Estados Unidos País de publicação: Estados Unidos

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