Synthesis, X-ray crystal structure, Hirshfeld surface analysis and computational investigation into the potential inhibitory action of novel 6-(p-tolyl)-2-((p-tolyl)thio)methyl-7H-[1.2.4]triazolo[5,1-b][1,3,4]thiadiazine inhibits the main protease of COVID-19.

Mohamed, Shaaban K; Anouar, El Hassane; Ahmad, Sajjad; Abbady, Mohamed S; Abdel-Wadood, Fatma K; Qahtan, Maha Q M; Mague, Joel T; El Bakri, Youness

Mohamed, Shaaban K; Anouar, El Hassane; Ahmad, Sajjad; Abbady, Mohamed S; Abdel-Wadood, Fatma K; Qahtan, Maha Q M; Mague, Joel T; El Bakri, Youness.

Afiliação

Mohamed SK; Chemistry and Environmental Division, Manchester Metropolitan University, Manchester, England.
Anouar EH; Chemistry Department, Faculty of Science, Minia University, El-Minia, Egypt.
Ahmad S; Department of Chemistry, College of Sciences and Humanities in Al-Kharj, Prince Sattam bin Abdulaziz University, Al-Kharj, Saudi Arabia.
Abbady MS; Department of Health and Biological Sciences, Abasyn University, Peshawar, Pakistan.
Abdel-Wadood FK; Department of Chemistry, Faculty of Science, Assiut University, Assiut, Egypt.
Qahtan MQM; Department of Chemistry, Faculty of Science, Assiut University, Assiut, Egypt.
Mague JT; Department of Chemistry, Faculty of Science, Taiz University, Taiz, Yemen.
El Bakri Y; Department of Chemistry, Tulane University, New Orleans, LA, USA.

J Biomol Struct Dyn ; 41(23): 14275-14284, 2023.

Article em En | MEDLINE | ID: mdl-36794735

Assuntos

COVID-19; Tiadiazinas; Humanos; SARS-CoV-2; Tiadiazinas/farmacologia; Simulação de Acoplamento Molecular; Raios X; Inibidores de Proteases/farmacologia; Inibidores de Proteases/química; Peptídeo Hidrolases; Simulação de Dinâmica Molecular; Antivirais/farmacologia; Antivirais/química

Palavras-chave

COVID-19; DFT calculations; Triazolothiadiazine; crystal structure; molecular docking; molecular dynamics simulation

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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Tiadiazinas / COVID-19 Limite: Humans Idioma: En Revista: J Biomol Struct Dyn Ano de publicação: 2023 Tipo de documento: Article País de afiliação: Reino Unido

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