In-silico guided design, screening, and molecular dynamic simulation studies for the identification of potential SARS-CoV-2 main protease inhibitors for the targeted treatment of COVID-19.

Gutti, Gopichand; He, Yiran; Coldren, William H; Lalisse, Remy F; Border, Sarah E; Hadad, Christopher M; McElroy, Craig A; Ekici, Özlem Dogan

Gutti, Gopichand; He, Yiran; Coldren, William H; Lalisse, Remy F; Border, Sarah E; Hadad, Christopher M; McElroy, Craig A; Ekici, Özlem Dogan.

Afiliação

Gutti G; Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, Ohio, USA.
He Y; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, USA.
Coldren WH; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, USA.
Lalisse RF; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, USA.
Border SE; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, USA.
Hadad CM; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio, USA.
McElroy CA; Division of Medicinal Chemistry and Pharmacognosy, College of Pharmacy, The Ohio State University, Columbus, Ohio, USA.
Ekici ÖD; Department of Chemistry and Biochemistry, The Ohio State University, Newark, Ohio, USA.

J Biomol Struct Dyn ; 42(4): 1733-1750, 2024.

Article em En | MEDLINE | ID: mdl-37114441

Assuntos

COVID-19; Proteases 3C de Coronavírus; Humanos; SARS-CoV-2; Simulação de Dinâmica Molecular; Síndrome de COVID-19 Pós-Aguda; Antivirais/farmacologia; Antivirais/química; Inibidores de Proteases/farmacologia; Inibidores de Proteases/química; Peptídeos; Compostos de Epóxi; Simulação de Acoplamento Molecular

Palavras-chave

COVID-19; SARS-CoV-2; aza-peptide epoxides; main protease; molecular docking; molecular dynamics simulations; peptidomimetics; protease inhibitors; rational drug design; suicide inhibitors

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Proteases 3C de Coronavírus / COVID-19 Tipo de estudo: Diagnostic_studies / Screening_studies Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2024 Tipo de documento: Article

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