Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB<sub>2</sub> Receptor*.

Morales, Paula; Navarro, Gemma; Gómez-Autet, Marc; Redondo, Laura; Fernández-Ruiz, Javier; Pérez-Benito, Laura; Cordomí, Arnau; Pardo, Leonardo; Franco, Rafael; Jagerovic, Nadine

Discovery of Homobivalent Bitopic Ligands of the Cannabinoid CB₂ Receptor*.

Morales, Paula; Navarro, Gemma; Gómez-Autet, Marc; Redondo, Laura; Fernández-Ruiz, Javier; Pérez-Benito, Laura; Cordomí, Arnau; Pardo, Leonardo; Franco, Rafael; Jagerovic, Nadine.

Afiliação

Morales P; Medicinal Chemistry Institute, Spanish Research Council, Madrid, Spain.
Navarro G; Department of Biochemistry and Physiology, CIBERNED, Faculty of Pharmacy and Food Sciences, Universitat de Barcelona, Barcelona, Spain.
Gómez-Autet M; Laboratory of Computational Medicine, Biostatistics Unit, Faculty of Medicine, Universitat Autónoma de Barcelona, Barcelona, Spain.
Redondo L; Medicinal Chemistry Institute, Spanish Research Council, Madrid, Spain.
Fernández-Ruiz J; Department of Biochemistry and Molecular Biology, CIBERNED, IRYCIS, Faculty of Medicine, Universidad Complutense de Madrid, Madrid, Spain.
Pérez-Benito L; Laboratory of Computational Medicine, Biostatistics Unit, Faculty of Medicine, Universitat Autónoma de Barcelona, Barcelona, Spain.
Cordomí A; Present address: Computational Chemistry, Janssen Research & Development, Janssen Pharmaceutica N.V., Belgium.
Pardo L; Laboratory of Computational Medicine, Biostatistics Unit, Faculty of Medicine, Universitat Autónoma de Barcelona, Barcelona, Spain.
Franco R; Laboratory of Computational Medicine, Biostatistics Unit, Faculty of Medicine, Universitat Autónoma de Barcelona, Barcelona, Spain.
Jagerovic N; Department of Biochemistry and Physiology, CIBERNED, Faculty of Pharmacy and Food Sciences, Universitat de Barcelona, Barcelona, Spain.

Chemistry ; 26(68): 15839-15842, 2020 Dec 04.

Article em En | MEDLINE | ID: mdl-32794211

ABSTRACT

ABSTRACT

Single chemical entities with potential to simultaneously interact with two binding sites are emerging strategies in medicinal chemistry. We have designed, synthesized and functionally characterized the first bitopic ligands for the CB2 receptor. These compounds selectively target CB2 versus CB1 receptors. Their binding mode was studied by molecular dynamic simulations and site-directed mutagenesis.

Assuntos

Receptor CB2 de Canabinoide; Sítios de Ligação; Ligantes; Simulação de Dinâmica Molecular; Mutagênese Sítio-Dirigida; Receptor CB2 de Canabinoide/química; Receptor CB2 de Canabinoide/genética; Receptor CB2 de Canabinoide/metabolismo

Palavras-chave

CB2 cannabinoid; G protein-coupled receptors; bitopic ligands; molecular dynamics; site-directed mutagenesis

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Receptor CB2 de Canabinoide Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2020 Tipo de documento: Article País de afiliação: Espanha

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