A unique ligand-steered strategy for CC chemokine receptor 2 homology modeling to facilitate structure-based virtual screening.

Jin, Hongwei; Xia, Jie; Liu, Zhenming; Wang, Xiang Simon; Zhang, Liangren

Jin, Hongwei; Xia, Jie; Liu, Zhenming; Wang, Xiang Simon; Zhang, Liangren.

Afiliação

Jin H; State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing, China.
Xia J; State Key Laboratory of Bioactive Substance and Function of Natural Medicines, Department of New Drug Research and Development, Institute of Materia Medica, Chinese Academy of Medical Sciences and Peking Union Medical College, Beijing, China.
Liu Z; State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing, China.
Wang XS; Molecular Modeling and Drug Discovery Core for District of Columbia Center for AIDS Research (DC CFAR), Laboratory of Cheminformatics and Drug Design, Department of Pharmaceutical Sciences, College of Pharmacy, Howard University, Washington, DC, USA.
Zhang L; State Key Laboratory of Natural and Biomimetic Drugs, School of Pharmaceutical Sciences, Peking University, Beijing, China.

Chem Biol Drug Des ; 97(4): 944-961, 2021 04.

Article em En | MEDLINE | ID: mdl-33386704

Assuntos

Ligantes; Simulação de Acoplamento Molecular; Receptores CCR2/metabolismo; Sítios de Ligação; Cálcio/metabolismo; Humanos; Mutagênese; Ligação Proteica; Receptores CCR2/antagonistas & inibidores; Receptores CCR2/genética

Palavras-chave

CCR2; MUBD-DecoyMaker; flexible docking; ligand-steered homology modeling; normal mode analysis; structure-based virtual screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Receptores CCR2 / Simulação de Acoplamento Molecular / Ligantes Tipo de estudo: Diagnostic_studies / Prognostic_studies / Screening_studies Limite: Humans Idioma: En Revista: Chem Biol Drug Des Assunto da revista: BIOQUIMICA / FARMACIA / FARMACOLOGIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China País de publicação: Reino Unido

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