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Drug repurposing for coronavirus (COVID-19): in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes

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Drug repurposing for coronavirus COVID 19 in silico screening of known drugs against coronavirus 3CL hydrolase and protease enzymes.pdf (4.548Mb)
Date
2020
Author
Elmezayen, Ammar D.
Al-Obaidi, Anas
Sahin, Alp Tegin
Yelekçi, Kemal
Abstract
In December 2019, COVID-19 epidemic was described in Wuhan, China, and the infection has spread widely affecting hundreds of thousands. Herein, an effort was made to identify commercially available drugs in order to repurpose them against coronavirus by the means of structure-based virtual screening. In addition, ZINC15 library was used to identify novel leads against main proteases. Human TMPRSS2 3D structure was first generated using homology modeling approach. Our molecular docking study showed four potential inhibitors against Mpro enzyme, two available drugs (Talampicillin and Lurasidone) and two novel drug-like compounds (ZINC000000702323 and ZINC000012481889). Moreover, four promising inhibitors were identified against TMPRSS2; Rubitecan and Loprazolam drugs, and compounds ZINC000015988935 and ZINC000103558522. ADMET profile showed that the hits from our study are safe and drug-like compounds. Furthermore, molecular dynamic (MD) simulation and binding free energy calculation using the MM-PBSA method was performed to calculate the interaction energy of the top-ranked drugs. Communicated by Ramaswamy H. Sarma Keywords

Source

JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS

URI

https://doi.org/10.1080/07391102.2020.1758791
https://hdl.handle.net/20.500.12469/2868

Collections

  • Araştırma Çıktıları / PubMed [194]
  • Araştırma Çıktıları / Scopus [1565]
  • Araştırma Çıktıları / WOS [1518]
  • Biyoinformatik ve Genetik / Bioinformatics and Genetics [220]

Keywords

SPIKE PROTEIN
INHIBITORS
COVID-19
structure-based virtual screening
Homology modeling
ADMET
MD simulation
MM-PBSA

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DSpace software copyright © 2002-2015  DuraSpace
Contact Us | Send Feedback
Theme by 
@mire NV