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In Silico and In Vitro Inhibition of SARS-CoV-2 PLpro with Gramicidin D.
Protic, Sara; Kalicanin, Nevena; Sencanski, Milan; Prodanovic, Olivera; Milicevic, Jelena; Perovic, Vladimir; Paessler, Slobodan; Prodanovic, Radivoje; Glisic, Sanja.
  • Protic S; University of Belgrade-Faculty of Chemistry, Studentski trg 12, 11000 Belgrade, Serbia.
  • Kalicanin N; University of Belgrade-Institute of Chemistry, Technology and Metallurgy, Njegoseva 12, 11000 Belgrade, Serbia.
  • Sencanski M; Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.
  • Prodanovic O; University of Belgrade-Institute for Multidisciplinary Studies, Kneza Viseslava 1, 11030 Belgrade, Serbia.
  • Milicevic J; Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.
  • Perovic V; Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.
  • Paessler S; Department of Pathology, University of Texas Medical Branch, Galveston, TX 77555, USA.
  • Prodanovic R; Institute for Human Infections and Immunity, University of Texas Medical Branch, Galveston, TX 77555, USA.
  • Glisic S; University of Belgrade-Faculty of Chemistry, Studentski trg 12, 11000 Belgrade, Serbia.
Int J Mol Sci ; 24(3)2023 Jan 19.
Статья в английский | MEDLINE | ID: covidwho-2244379
ABSTRACT
Finding an effective drug to prevent or treat COVID-19 is of utmost importance in tcurrent pandemic. Since developing a new treatment takes a significant amount of time, drug repurposing can be an effective option for achieving a rapid response. This study used a combined in silico virtual screening protocol for candidate SARS-CoV-2 PLpro inhibitors. The Drugbank database was searched first, using the Informational Spectrum Method for Small Molecules, followed by molecular docking. Gramicidin D was selected as a peptide drug, showing the best in silico interaction profile with PLpro. After the expression and purification of PLpro, gramicidin D was screened for protease inhibition in vitro and was found to be active against PLpro. The current study's findings are significant because it is critical to identify COVID-19 therapies that are efficient, affordable, and have a favorable safety profile.
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Полный текст: Имеется в наличии Коллекция: Международные базы данных база данных: MEDLINE Основная тема: SARS-CoV-2 / COVID-19 Тип исследования: Guideline / Прогностическое исследование Пределы темы: Люди Язык: английский Год: 2023 Тип: Статья

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Полный текст: Имеется в наличии Коллекция: Международные базы данных база данных: MEDLINE Основная тема: SARS-CoV-2 / COVID-19 Тип исследования: Guideline / Прогностическое исследование Пределы темы: Люди Язык: английский Год: 2023 Тип: Статья