Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL<sup>pro</sup> through high-throughput virtual screening and molecular dynamics simulation.

Liu, Wen-Shan; Li, Han-Gao; Ding, Chuan-Hua; Zhang, Hai-Xia; Wang, Rui-Rui; Li, Jia-Qiu

Screening potential FDA-approved inhibitors of the SARS-CoV-2 major protease 3CL^pro through high-throughput virtual screening and molecular dynamics simulation.

Liu, Wen-Shan; Li, Han-Gao; Ding, Chuan-Hua; Zhang, Hai-Xia; Wang, Rui-Rui; Li, Jia-Qiu.

Afiliação

Liu WS; Shandong Key Laboratory of Clinical Applied Pharmacology, Department of Pharmacy, Affiliated Hospital of Weifang Medical University, Weifang 261031, Shandong, China.
Li HG; Shandong Key Laboratory of Clinical Applied Pharmacology, Department of Pharmacy, Affiliated Hospital of Weifang Medical University, Weifang 261031, Shandong, China.
Ding CH; Shandong Key Laboratory of Clinical Applied Pharmacology, Department of Pharmacy, Affiliated Hospital of Weifang Medical University, Weifang 261031, Shandong, China.
Zhang HX; Shandong Key Laboratory of Clinical Applied Pharmacology, Department of Pharmacy, Affiliated Hospital of Weifang Medical University, Weifang 261031, Shandong, China.
Wang RR; Tianjin Key Laboratory on Technologies Enabling Development of Clinical Therapeutics and Diagnostics (Theranostics), School of Pharmacy, Tianjin Medical University, Tianjin 300070, China.
Li JQ; Department of Oncology, Affiliated Hospital of Weifang Medical University, Weifang 261031, Shandong, China.

Aging (Albany NY) ; 13(5): 6258-6272, 2021 03 07.

Article em En | MEDLINE | ID: mdl-33678621

Assuntos

Tratamento Farmacológico da COVID-19; Proteases 3C de Coronavírus/antagonistas & inibidores; SARS-CoV-2/enzimologia; Inibidores de Protease Viral/farmacologia; COVID-19/virologia; Proteases 3C de Coronavírus/química; Proteases 3C de Coronavírus/metabolismo; Aprovação de Drogas; Descoberta de Drogas; Avaliação Pré-Clínica de Medicamentos; Ensaios de Triagem em Larga Escala; Humanos; Indinavir/química; Indinavir/farmacologia; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; SARS-CoV-2/química; SARS-CoV-2/efeitos dos fármacos; Inibidores de Protease Viral/química

Palavras-chave

COVID-19; Indinavir; SARS-CoV-2; molecular docking; molecular dynamics simulation

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Inibidores de Protease Viral / Proteases 3C de Coronavírus / SARS-CoV-2 / Tratamento Farmacológico da COVID-19 Tipo de estudo: Diagnostic_studies / Screening_studies Limite: Humans Idioma: En Revista: Aging (Albany NY) Assunto da revista: GERIATRIA Ano de publicação: 2021 Tipo de documento: Article País de afiliação: China País de publicação: Estados Unidos

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