Scaffold-based selective SHP2 inhibitors design using core hopping, molecular docking, biological evaluation and molecular simulation.

Li, Wei-Ya; Ma, Ying; Li, Hao-Xin; Lu, Xin-Hua; Du, Shan; Ma, Yang-Chun; Zhou, Liang; Wang, Run-Ling

Li, Wei-Ya; Ma, Ying; Li, Hao-Xin; Lu, Xin-Hua; Du, Shan; Ma, Yang-Chun; Zhou, Liang; Wang, Run-Ling.

Afiliación

Li WY; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.
Ma Y; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China. Electronic address: maying@tmu.edu.cn.
Li HX; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.
Lu XH; New Drug Research & Development Center of North China Pharmaceutical Group Corporation, National Microbial Medicine Engineering & Research Center, Hebei Industry Microbial Metabolic Engineering & Technology Research Center, Shijiazhuang 050015, Hebei, China.
Du S; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.
Ma YC; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.
Zhou L; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.
Wang RL; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China. Electronic address: wangrunling@tmu.edu.cn.

Bioorg Chem ; 105: 104391, 2020 12.

Article en En | MEDLINE | ID: mdl-33113413

Asunto(s)

Diseño de Fármacos; Inhibidores Enzimáticos/farmacología; Proteína Tirosina Fosfatasa no Receptora Tipo 11/antagonistas & inhibidores; Pirimidinas/farmacología; Tiofenos/farmacología; Relación Dosis-Respuesta a Droga; Inhibidores Enzimáticos/síntesis química; Inhibidores Enzimáticos/química; Humanos; Modelos Moleculares; Estructura Molecular; Análisis de Componente Principal; Proteína Tirosina Fosfatasa no Receptora Tipo 11/metabolismo; Pirimidinas/síntesis química; Pirimidinas/química; Relación Estructura-Actividad; Tiofenos/síntesis química; Tiofenos/química

Palabras clave

Core hopping; Inhibitor; MD simulation; Phosphatase activity assay; SHP2

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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Asunto principal: Pirimidinas / Tiofenos / Diseño de Fármacos / Inhibidores Enzimáticos / Proteína Tirosina Fosfatasa no Receptora Tipo 11 Límite: Humans Idioma: En Revista: Bioorg Chem Año: 2020 Tipo del documento: Article País de afiliación: China Pais de publicación: Estados Unidos

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