Discovery of 4-oxo-4,5-dihydropyrazolo[1,5-a]quinoxaline-7-carboxamide derivatives as PI3K&#945; inhibitors via virtual screening and docking-based structure optimization.

Gu, Dongyan; Zhang, Mengmeng; Cai, Lvtao; Wang, Chang; Zhou, Yu-Bo; Li, Jia; Sheng, Rong

Discovery of 4-oxo-4,5-dihydropyrazolo[1,5-a]quinoxaline-7-carboxamide derivatives as PI3Kα inhibitors via virtual screening and docking-based structure optimization.

Gu, Dongyan; Zhang, Mengmeng; Cai, Lvtao; Wang, Chang; Zhou, Yu-Bo; Li, Jia; Sheng, Rong.

Afiliação

Gu D; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, PR China.
Zhang M; National Center for Drug Screening, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Cai L; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, PR China.
Wang C; National Center for Drug Screening, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China.
Zhou YB; National Center for Drug Screening, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China. Electronic address: ybzhou@simm.ac.cn.
Li J; National Center for Drug Screening, State Key Laboratory of Drug Research, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai 201203, China. Electronic address: jli@simm.ac.cn.
Sheng R; College of Pharmaceutical Sciences, Zhejiang University, Hangzhou, Zhejiang 310058, PR China. Electronic address: shengr@zju.edu.cn.

Bioorg Med Chem ; 86: 117288, 2023 05 15.

Article em En | MEDLINE | ID: mdl-37126967

Assuntos

Antineoplásicos; Inibidores de Fosfoinositídeo-3 Quinase/farmacologia; Antineoplásicos/farmacologia; Simulação de Acoplamento Molecular; Quinoxalinas/farmacologia; Proliferação de Células; Relação Estrutura-Atividade; Estrutura Molecular; Linhagem Celular Tumoral; Ensaios de Seleção de Medicamentos Antitumorais

Palavras-chave

PI3Kα inhibitors; Structure optimization; Virtual screening

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Antineoplásicos Tipo de estudo: Diagnostic_studies / Screening_studies Idioma: En Revista: Bioorg Med Chem Assunto da revista: BIOQUIMICA / QUIMICA Ano de publicação: 2023 Tipo de documento: Article

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