Montelukast is a dual-purpose inhibitor of SARS-CoV-2 infection and virus-induced IL-6 expression identified by structure-based drug repurposing.

Luedemann, Max; Stadler, Daniela; Cheng, Cho-Chin; Protzer, Ulrike; Knolle, Percy A; Donakonda, Sainitin

Luedemann, Max; Stadler, Daniela; Cheng, Cho-Chin; Protzer, Ulrike; Knolle, Percy A; Donakonda, Sainitin.

Afiliação

Luedemann M; Institute of Molecular Immunology and Experimental Oncology, University Hospital München rechts der Isar, Technical University of Munich (TUM), Munich, Germany.
Stadler D; Institute of Virology, School of Medicine, TUM, Germany.
Cheng CC; Institute of Virology, School of Medicine, TUM, Germany.
Protzer U; Institute of Virology, School of Medicine, TUM, Germany.
Knolle PA; Helmholtz Zentrum München, Munich, Germany.
Donakonda S; German Center for Infection Research (DZIF), Munich Partner Site, Germany.

Comput Struct Biotechnol J ; 20: 799-811, 2022.

Article em En | MEDLINE | ID: mdl-35126884

Palavras-chave

ACE2, Angiotensin-converting enzyme 2; Binding site similarity; Docking; Drug ReposER, Drug REPOsitioning Exploration Resource; GQME, Global Model Quality Estimation; MM-PBSA, molecular mechanics Poisson Boltzmann surface area; Molecular dynamics simulations; Neutralization; PME, Particle-Mesh Ewald PME; QMEAN, Qualitative Model Energy Analysis; RBD, Receptor binding domain; RMSD, root-mean-square deviation; RMSF, root-mean-square fluctuation; Rg, Radius of gyration; SARS-CoV-2; SARS-CoV-2, Severe Acute Respiratory Syndrome Coronavirus 2; Structural modeling

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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Texto completo: 1 Base de dados: MEDLINE Tipo de estudo: Prognostic_studies Idioma: En Ano de publicação: 2022 Tipo de documento: Article