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Inhibitory effect of thymoquinone from Nigella sativa against SARS-CoV-2 main protease. An in-silico study.
Khan, M T; Ali, A; Wei, X; Nadeem, T; Muhammad, S; Al-Sehemi, A G; Wei, Dongqing.
Afiliação
  • Khan MT; The University of Lahore, Institute of Molecular Biology and Biotechnology, Lahore, Pakistan.
  • Ali A; Shanghai Jiao Tong University, School of Life Sciences and Biotechnology, Shanghai-Islamabad-Belgrade Joint Innovation Center on Antibacterial Resistances, Joint International Research Laboratory of Metabolic & Developmental Sciences, State Key Laboratory of Microbial Metabolism, Shanghai, China
  • Wei X; Shanghai Jiao Tong University, School of Life Sciences and Biotechnology, Shanghai-Islamabad-Belgrade Joint Innovation Center on Antibacterial Resistances, Joint International Research Laboratory of Metabolic & Developmental Sciences, State Key Laboratory of Microbial Metabolism, Shanghai, China
  • Nadeem T; University of The Punjab, National Centre of Excellence in Molecular Biology, Lahore, Pakistan.
  • Muhammad S; Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
  • Al-Sehemi AG; Department of Chemistry, College of Science, King Khalid University, P.O. Box 9004, Abha 61413, Saudi Arabia.
  • Wei D; Shanghai Jiao Tong University, School of Life Sciences and Biotechnology, Shanghai-Islamabad-Belgrade Joint Innovation Center on Antibacterial Resistances, Joint International Research Laboratory of Metabolic & Developmental Sciences, State Key Laboratory of Microbial Metabolism, Shanghai, China
Braz J Biol ; 84: e250667, 2022.
Article em En | MEDLINE | ID: mdl-35475989
Nigella sativa is known for the safety profile, containing a wealth of useful antiviral compounds. The main protease (Mpro, 3CLpro) of severe acute respiratory syndrome 2 (SARS-CoV-2) is being considered as one of the most attractive viral target, processing the polyproteins during viral pathogenesis and replication. In the current investigation we analyzed the potency of active component, thymoquinone (TQ) of Nigella sativa against SARS-CoV-2 Mpro. The structures of TQ and Mpro was retrieved from PubChem (CID10281) and Protein Data Bank (PDB ID 6MO3) respectively. The Mpro and TQ were docked and the complex was subjected to molecular dynamic (MD) simulations for a period 50ns. Protein folding effect was analyzed using radius of gyration (Rg) while stability and flexibility was measured, using root means square deviations (RMSD) and root means square fluctuation (RMSF) respectively. The simulation results shows that TQ is exhibiting good binding activity against SARS-CoV-2 Mpro, interacting many residues, present in the active site (His41, Cys145) and also the Glu166, facilitating the pocket shape. Further, experimental approaches are needed to validate the role of TQ against virus infection. The TQ is interfering with pocket maintaining residues as well as active site of virus Mpro which may be used as a potential inhibitor against SARS-CoV-2 for better management of COVID-19.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Nigella sativa / Tratamento Farmacológico da COVID-19 Idioma: En Revista: Braz J Biol Assunto da revista: BIOLOGIA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Paquistão País de publicação: Brasil
Texto completo
Adicionar na Minha BVS
Imprimir
XML
PubMed Links
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Assunto principal: Nigella sativa / Tratamento Farmacológico da COVID-19 Idioma: En Revista: Braz J Biol Assunto da revista: BIOLOGIA Ano de publicação: 2022 Tipo de documento: Article País de afiliação: Paquistão País de publicação: Brasil