Carvedilol serves as a novel CYP1B1 inhibitor, a systematic drug repurposing approach through structure-based virtual screening and experimental verification.

Wang, Ying; He, Xiaomei; Li, Chunshi; Ma, Yan; Xue, Wenchi; Hu, Baichun; Wang, Jian; Zhang, Tingting; Zhang, Fengjiao

Wang, Ying; He, Xiaomei; Li, Chunshi; Ma, Yan; Xue, Wenchi; Hu, Baichun; Wang, Jian; Zhang, Tingting; Zhang, Fengjiao.

Afiliação

Wang Y; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
He X; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Li C; Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Ma Y; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Xue W; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Hu B; Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Wang J; Key Laboratory of Structure-Based Drug Design & Discovery, Ministry of Education, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Zhang T; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China.
Zhang F; Wuya College of Innovation, Shenyang Pharmaceutical University, Shenyang, Liaoning, 110016, China. Electronic address: zhangfengjiao@syphu.edu.cn.

Eur J Med Chem ; 193: 112235, 2020 May 01.

Article em En | MEDLINE | ID: mdl-32203789

Assuntos

Carvedilol/farmacologia; Citocromo P-450 CYP1B1/antagonistas & inibidores; Inibidores Enzimáticos/farmacologia; Células A549; Carvedilol/química; Proliferação de Células/efeitos dos fármacos; Sobrevivência Celular/efeitos dos fármacos; Citocromo P-450 CYP1B1/química; Citocromo P-450 CYP1B1/metabolismo; Teoria da Densidade Funcional; Relação Dose-Resposta a Droga; Avaliação Pré-Clínica de Medicamentos; Reposicionamento de Medicamentos; Ensaios de Seleção de Medicamentos Antitumorais; Inibidores Enzimáticos/química; Humanos; Modelos Moleculares; Estrutura Molecular; Relação Estrutura-Atividade; Células Tumorais Cultivadas

Palavras-chave

CYP1B1; Carvedilol; DFT; Drug repurposing; Molecular dynamics simulation; Virtual screening

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Inibidores Enzimáticos / Citocromo P-450 CYP1B1 / Carvedilol Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Idioma: En Revista: Eur J Med Chem Ano de publicação: 2020 Tipo de documento: Article País de afiliação: China

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