Performance of a docking/molecular dynamics protocol for virtual screening of nutlin-class inhibitors of Mdmx.

Bharatham, Nagakumar; Finch, Kristin E; Min, Jaeki; Mayasundari, Anand; Dyer, Michael A; Guy, R Kiplin; Bashford, Donald

Bharatham, Nagakumar; Finch, Kristin E; Min, Jaeki; Mayasundari, Anand; Dyer, Michael A; Guy, R Kiplin; Bashford, Donald.

Afiliação

Bharatham N; Department of Structural Biology, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA. Electronic address: nagakumarb@ccamp.res.in.
Finch KE; Department of Developmental Neurobiology, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA.
Min J; Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA.
Mayasundari A; Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA.
Dyer MA; Department of Developmental Neurobiology, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA.
Guy RK; Department of Chemical Biology and Therapeutics, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA.
Bashford D; Department of Structural Biology, St. Jude Children's Research Hospital, 262 Danny Thomas Place, Memphis, TN 38105, USA. Electronic address: donbashford@outlook.com.

J Mol Graph Model ; 74: 54-60, 2017 06.

Article em En | MEDLINE | ID: mdl-28351017

Assuntos

Antineoplásicos/química; Imidazóis/química; Proteínas Nucleares/antagonistas & inibidores; Piperazinas/química; Proteínas Proto-Oncogênicas/antagonistas & inibidores; Sítios de Ligação; Proteínas de Ciclo Celular; Ensaios de Seleção de Medicamentos Antitumorais/métodos; Humanos; Interações Hidrofóbicas e Hidrofílicas; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Proteínas Nucleares/química; Ligação Proteica; Proteínas Proto-Oncogênicas/química

Palavras-chave

Docking; Fluorescence polarization; Mdm4; Mdmx; Molecular dynamics simulations; Nutlin; Virtual screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Piperazinas / Proteínas Nucleares / Proteínas Proto-Oncogênicas / Imidazóis / Antineoplásicos Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Limite: Humans Idioma: En Ano de publicação: 2017 Tipo de documento: Article

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