Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: <i>In Silico</i> Modeling and <i>In Vitro</i> Screening.

Manandhar, Anjela; Blass, Benjamin E; Colussi, Dennis J; Almi, Imane; Abou-Gharbia, Magid; Klein, Michael L; Elokely, Khaled M

Targeting SARS-CoV-2 M3CLpro by HCV NS3/4a Inhibitors: In Silico Modeling and In Vitro Screening.

Manandhar, Anjela; Blass, Benjamin E; Colussi, Dennis J; Almi, Imane; Abou-Gharbia, Magid; Klein, Michael L; Elokely, Khaled M.

Afiliação

Manandhar A; Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States.
Blass BE; Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States.
Colussi DJ; Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States.
Almi I; Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States.
Abou-Gharbia M; Group of Computational and Pharmaceutical Chemistry, LMCE Laboratory, University of Biskra, BP 145, Biskra, 07000, Algeria.
Klein ML; Department of Pharmaceutical Sciences, Moulder Center for Drug Discovery Research, Temple University School of Pharmacy, Philadelphia, Pennsylvania 19140, United States.
Elokely KM; Institute for Computational Molecular Science and Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, United States.

J Chem Inf Model ; 61(2): 1020-1032, 2021 02 22.

Article em En | MEDLINE | ID: mdl-33538596

Assuntos

Antivirais/farmacologia; Cisteína Proteases/química; SARS-CoV-2/efeitos dos fármacos; Inibidores de Serina Proteinase/farmacologia; Proteínas não Estruturais Virais/antagonistas & inibidores; Simulação por Computador; Cristalografia por Raios X; Cisteína Proteases/efeitos dos fármacos; Humanos; Técnicas In Vitro; Testes de Sensibilidade Microbiana; Simulação de Acoplamento Molecular; Simulação de Dinâmica Molecular; Conformação Proteica; SARS-CoV-2/enzimologia; Serina Proteases

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Texto completo: 1 Base de dados: MEDLINE Assunto principal: Antivirais / Inibidores de Serina Proteinase / Proteínas não Estruturais Virais / Cisteína Proteases / SARS-CoV-2 Idioma: En Ano de publicação: 2021 Tipo de documento: Article

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