Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/39509
metadata.artigo.dc.title: Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants
metadata.artigo.dc.creator: Qamar, Muhammad Tahirul
Alqahtani, Safar M.
Alamri, Mubarak A.
Chen, Ling-Ling
metadata.artigo.dc.subject: Coronavirus
Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2)
COVID-19
Natural products
Protein homology modelling
Molecular docking
Molecular dynamics simulation
metadata.artigo.dc.publisher: Elsevier
metadata.artigo.dc.date.issued: Mar-2020
metadata.artigo.dc.identifier.citation: QAMAR, M. T. et al. Structural basis of SARS-CoV-2 3CLpro and anti-COVID-19 drug discovery from medicinal plants. Journal of Pharmaceutical Analysis, [S.l.], Mar. 2020.
metadata.artigo.dc.description.abstract: The recent outbreak of coronavirus disease 2019 (COVID-19) caused by SARS-CoV-2 in December 2019 raised global health concerns. The viral 3-chymotrypsin-like cysteine protease (3CLpro) enzyme controls coronavirus replication and is essential for its life cycle. 3CLpro is a proven drug discovery target in the case of severe acute respiratory syndrome coronavirus (SARS-CoV) and middle east respiratory syndrome coronavirus (MERS-CoV). Recent studies revealed that the genome sequence of SARS-CoV-2 is very similar to that of SARS-CoV. Therefore, herein, we analysed the 3CLpro sequence, constructed its 3D homology model, and screened it against a medicinal plant library containing 32,297 potential anti-viral phytochemicals/traditional Chinese medicinal compounds. Our analyses revealed that the top nine hits might serve as potential anti- SARS-CoV-2 lead molecules for further optimisation and drug development process to combat COVID-19.
metadata.artigo.dc.identifier.uri: https://www.sciencedirect.com/science/article/pii/S2095177920301271
http://repositorio.ufla.br/jspui/handle/1/39509
metadata.artigo.dc.language: en_US
Appears in Collections:FCS - Artigos sobre Coronavirus Disease 2019 (COVID-19)

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