Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-&#945; by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations.

Sakkiah, Sugunadevi; Selvaraj, Chandrabose; Guo, Wenjing; Liu, Jie; Ge, Weigong; Patterson, Tucker A; Hong, Huixiao

Elucidation of Agonist and Antagonist Dynamic Binding Patterns in ER-α by Integration of Molecular Docking, Molecular Dynamics Simulations and Quantum Mechanical Calculations.

Sakkiah, Sugunadevi; Selvaraj, Chandrabose; Guo, Wenjing; Liu, Jie; Ge, Weigong; Patterson, Tucker A; Hong, Huixiao.

Afiliação

Sakkiah S; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.
Selvaraj C; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.
Guo W; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.
Liu J; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.
Ge W; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.
Patterson TA; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.
Hong H; Division of Bioinformatics and Biostatistics, National Center for Toxicological Research, U.S. Food and Drug Administration, 3900 NCTR Road, Jefferson, AR 72079, USA.

Int J Mol Sci ; 22(17)2021 Aug 29.

Article em En | MEDLINE | ID: mdl-34502280

Assuntos

Estradiol/metabolismo; Receptor alfa de Estrogênio/agonistas; Receptor alfa de Estrogênio/antagonistas & inibidores; Receptor alfa de Estrogênio/metabolismo; Tamoxifeno/análogos & derivados; Estradiol/química; Receptor alfa de Estrogênio/química; Humanos; Ligação de Hidrogênio; Interações Hidrofóbicas e Hidrofílicas; Ligantes; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Teoria Quântica; Tamoxifeno/química; Tamoxifeno/metabolismo

Palavras-chave

dynamic binding pattern; estrogen receptor; molecular docking; molecular dynamics simulations; quantum mechanical calculations

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Tamoxifeno / Receptor alfa de Estrogênio / Estradiol Idioma: En Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

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