DETERMINATION OF PROTEINS SPECIFICATION WITH SARS- COVID-19 BASED LIGAND DESIGNING

ABSTRACT Towards to recognize a strong inhibitor we accomplished docking studies on the major virus protease with 4 natural product species as anti Covid-19(SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” from which are extractive from Gillan's leaves plants. These a...

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Bibliographic Details
Published in:Journal of the Chilean Chemical Society 2022-06, Vol.67 (2), p.5468-5476
Main Authors: Shahriari, Sara, Monajjemi, Majid, Mollaamin, Fatemeh
Format: Article
Language:eng ; por
Subjects:
CHEMISTRY, MULTIDISCIPLINARY
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Summary:ABSTRACT Towards to recognize a strong inhibitor we accomplished docking studies on the major virus protease with 4 natural product species as anti Covid-19(SARS-CoV-2), namely “Vidarabine”, “Cytarabine”, “Gemcitabine” and “Matrine” from which are extractive from Gillan's leaves plants. These are known as Chuchaq, Trshvash, Cote-Couto and Khlvash in Iran. Among these four studied compounds, Cytarabine appear as suitable compound with high effectiveness inhibitors to this protease. With docking simulation and NMR investigation we demonstrated, these compounds exhibit a suitable binding energy around 9 Kcal/mol with various ligand proteins modes in the binding to COVID-19 viruses. However, these data need further in both, vivo & vitro evaluation for repurposing these drugs against COVID-19 viruses.
ISSN:0717-9707
0717-9707
DOI:10.4067/S0717-97072022000205468