Finding potent inhibitors against SARS-CoV-2 main protease through virtual screening, ADMET, and molecular dynamics simulation studies.

Roy, Rajarshi; Sk, Md Fulbabu; Jonniya, Nisha Amarnath; Poddar, Sayan; Kar, Parimal

Roy, Rajarshi; Sk, Md Fulbabu; Jonniya, Nisha Amarnath; Poddar, Sayan; Kar, Parimal.

Afiliação

Roy R; Discipline of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, MP, India.
Sk MF; Discipline of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, MP, India.
Jonniya NA; Discipline of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, MP, India.
Poddar S; Discipline of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, MP, India.
Kar P; Discipline of Biosciences and Biomedical Engineering, Indian Institute of Technology Indore, MP, India.

J Biomol Struct Dyn ; 40(14): 6556-6568, 2022 09.

Article em En | MEDLINE | ID: mdl-33682642

Assuntos

Tratamento Farmacológico da COVID-19; Simulação de Dinâmica Molecular; Antivirais/química; Antivirais/farmacologia; Proteases 3C de Coronavírus; Cisteína Endopeptidases/química; Humanos; Ligantes; Simulação de Acoplamento Molecular; Inibidores de Proteases/química; Inibidores de Proteases/farmacologia; SARS-CoV-2

Palavras-chave

ADMET; MM/GBSA; SARS-CoV-2 3CLpro; molecular dynamics; virtual screening

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

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