Identification of potential inhibitors of human methionine aminopeptidase (type II) for cancer therapy: Structure-based virtual screening, ADMET prediction and molecular dynamics studies.

Weako, Jackson; Uba, Abdullahi Ibrahim; Keskin, Özlem; Gürsoy, Attila; Yelekçi, Kemal

Weako, Jackson; Uba, Abdullahi Ibrahim; Keskin, Özlem; Gürsoy, Attila; Yelekçi, Kemal.

Afiliación

Weako J; Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Science, Kadir Has University, 34083 Cibali Campus Fatih, Istanbul, Turkey; Computational Biology and Bioinformatics Department, Faculty of Science and Engineering, Koç University 34083 Rumelifeneri Mahallesi, Sariyer Rume
Uba AI; Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Science, Kadir Has University, 34083 Cibali Campus Fatih, Istanbul, Turkey; Complex System Division, Beijing Computational Science Research Center, Beijing 100193, China.
Keskin Ö; Computational Biology and Bioinformatics Department, Faculty of Science and Engineering, Koç University 34083 Rumelifeneri Mahallesi, Sariyer Rumeli Feneri Yolu, 34450 Sariyer, Istanbul, Turkey.
Gürsoy A; Computational Biology and Bioinformatics Department, Faculty of Science and Engineering, Koç University 34083 Rumelifeneri Mahallesi, Sariyer Rumeli Feneri Yolu, 34450 Sariyer, Istanbul, Turkey.
Yelekçi K; Department of Bioinformatics and Genetics, Faculty of Engineering and Natural Science, Kadir Has University, 34083 Cibali Campus Fatih, Istanbul, Turkey. Electronic address: yelekci@khas.edu.tr.

Comput Biol Chem ; 86: 107244, 2020 Jun.

Article en En | MEDLINE | ID: mdl-32252002

Asunto(s)

Aminopeptidasas/antagonistas & inhibidores; Antineoplásicos/química; Metaloendopeptidasas/antagonistas & inhibidores; Antineoplásicos/farmacocinética; Descubrimiento de Drogas; Humanos; Simulación del Acoplamiento Molecular; Simulación de Dinámica Molecular; Estructura Molecular; Neoplasias/tratamiento farmacológico

Palabras clave

MetAP2 inhibitors; Molecular docking; Molecular dynamics simulation; Structure-based virtual screening

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Metaloendopeptidasas / Aminopeptidasas / Antineoplásicos Tipo de estudio: Diagnostic_studies / Prognostic_studies / Risk_factors_studies / Screening_studies Límite: Humans Idioma: En Revista: Comput Biol Chem Asunto de la revista: BIOLOGIA / INFORMATICA MEDICA / QUIMICA Año: 2020 Tipo del documento: Article Pais de publicación: Reino Unido

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