Pyronaridine as a Bromodomain-Containing Protein 4-<i>N</i>-Terminal Bromodomain (BRD4-BD1) Inhibitor: <i>In Silico</i> Database Mining, Molecular Docking, and Molecular Dynamics Simulation.

Ibrahim, Mahmoud A A; Abdelhamid, Mahmoud M H; Abdeljawaad, Khlood A A; Abdelrahman, Alaa H M; Mekhemer, Gamal A H; Sidhom, Peter A; Sayed, Shaban R M; Paré, Paul W; Hegazy, Mohamed-Elamir F; Shoeib, Tamer

Pyronaridine as a Bromodomain-Containing Protein 4-N-Terminal Bromodomain (BRD4-BD1) Inhibitor: In Silico Database Mining, Molecular Docking, and Molecular Dynamics Simulation.

Ibrahim, Mahmoud A A; Abdelhamid, Mahmoud M H; Abdeljawaad, Khlood A A; Abdelrahman, Alaa H M; Mekhemer, Gamal A H; Sidhom, Peter A; Sayed, Shaban R M; Paré, Paul W; Hegazy, Mohamed-Elamir F; Shoeib, Tamer.

Afiliação

Ibrahim MAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abdelhamid MMH; School of Health Sciences, University of KwaZulu-Natal, Westville Campus, Durban 4000, South Africa.
Abdeljawaad KAA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Abdelrahman AHM; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Mekhemer GAH; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Sidhom PA; Computational Chemistry Laboratory, Chemistry Department, Faculty of Science, Minia University, Minia 61519, Egypt.
Sayed SRM; Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Tanta University, Tanta 31527, Egypt.
Paré PW; Department of Botany and Microbiology, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia.
Hegazy MF; Department of Chemistry & Biochemistry, Texas Tech University, Lubbock, TX 79409, USA.
Shoeib T; Chemistry of Medicinal Plants Department, National Research Centre, 33 El-Bohouth St., Dokki, Giza 12622, Egypt.

Molecules ; 28(15)2023 Jul 28.

Article em En | MEDLINE | ID: mdl-37570684

Assuntos

Simulação de Dinâmica Molecular; Proteínas Nucleares; Simulação de Acoplamento Molecular; Proteínas Nucleares/metabolismo; Proteínas que Contêm Bromodomínio; Fatores de Transcrição/metabolismo; Ligantes; Proteínas de Ciclo Celular/metabolismo

Palavras-chave

SuperDRUG2 database; bromodomain-containing protein 4; cancer disease; molecular docking; molecular dynamics simulations

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Proteínas Nucleares / Simulação de Dinâmica Molecular Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2023 Tipo de documento: Article

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