Isatin-based virtual high throughput screening, molecular docking, DFT, QM/MM, MD and MM-PBSA study of novel inhibitors of SARS-CoV-2 main protease.

Varadharajan, Venkatramanan; Arumugam, Gokulakrishnan Sivasundari; Shanmugam, Sethupathi

Varadharajan, Venkatramanan; Arumugam, Gokulakrishnan Sivasundari; Shanmugam, Sethupathi.

Afiliação

Varadharajan V; Department of Biotechnology, Sri Shakthi Institute of Engineering and Technology, Coimbatore, India.
Arumugam GS; Department of Chemical Engineering, National Institute of Technology, Tiruchirappalli, India.
Shanmugam S; Department of Biopharmaceutical Development, Syngene International Ltd, Bangalore, India.

J Biomol Struct Dyn ; 40(17): 7852-7867, 2022 10.

Article em En | MEDLINE | ID: mdl-33764269

Assuntos

Tratamento Farmacológico da COVID-19; Isatina; Humanos; Proteases 3C de Coronavírus; Ensaios de Triagem em Larga Escala; Isatina/farmacologia; Ligantes; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Inibidores de Proteases/química; Inibidores de Proteases/farmacologia; SARS-CoV-2; Zinco

Palavras-chave

COVID-19; Coronavirus; SARS-CoV-2; isatin; main protease; molecular docking; screening

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tratamento Farmacológico da COVID-19 / Isatina Tipo de estudo: Diagnostic_studies / Screening_studies Limite: Humans Idioma: En Ano de publicação: 2022 Tipo de documento: Article

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