Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method
Аутори
Senćanski, Milan V.![](/themes/MirageVinar/images/orcid.png)
Perović, Vladimir R.
![](/themes/MirageVinar/images/orcid.png)
Pajović, Snežana B.
![](/themes/MirageVinar/images/orcid.png)
Adžić, Miroslav
![](/themes/MirageVinar/images/orcid.png)
Paessler, Slobodan
Glišić, Sanja
![](/themes/MirageVinar/images/orcid.png)
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing. © 2020 by the authors.
Кључне речи:
ISM / virtual screening / drug repurposing; / main protease Mpro / SARS-CoV-2Извор:
Molecules, 2020, 25, 17Финансирање / пројекти:
- Ministry of Education, Science and Technological Development of the Republic of Serbia
DOI: 10.3390/molecules25173830
ISSN: 1420-3049
PubMed: 32842509
WoS: 000569713700001
Scopus: 2-s2.0-85089927762
Колекције
Институција/група
VinčaTY - JOUR AU - Senćanski, Milan V. AU - Perović, Vladimir R. AU - Pajović, Snežana B. AU - Adžić, Miroslav AU - Paessler, Slobodan AU - Glišić, Sanja PY - 2020 UR - https://vinar.vin.bg.ac.rs/handle/123456789/9611 AB - The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing. © 2020 by the authors. T2 - Molecules T1 - Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method VL - 25 IS - 17 DO - 10.3390/molecules25173830 ER -
@article{ author = "Senćanski, Milan V. and Perović, Vladimir R. and Pajović, Snežana B. and Adžić, Miroslav and Paessler, Slobodan and Glišić, Sanja", year = "2020", abstract = "The SARS-CoV-2 outbreak caused an unprecedented global public health threat, having a high transmission rate with currently no drugs or vaccines approved. An alternative powerful additional approach to counteract COVID-19 is in silico drug repurposing. The SARS-CoV-2 main protease is essential for viral replication and an attractive drug target. In this study, we used the virtual screening protocol with both long-range and short-range interactions to select candidate SARS-CoV-2 main protease inhibitors. First, the Informational spectrum method applied for small molecules was used for searching the Drugbank database and further followed by molecular docking. After in silico screening of drug space, we identified 57 drugs as potential SARS-CoV-2 main protease inhibitors that we propose for further experimental testing. © 2020 by the authors.", journal = "Molecules", title = "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method", volume = "25", number = "17", doi = "10.3390/molecules25173830" }
Senćanski, M. V., Perović, V. R., Pajović, S. B., Adžić, M., Paessler, S.,& Glišić, S.. (2020). Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method. in Molecules, 25(17). https://doi.org/10.3390/molecules25173830
Senćanski MV, Perović VR, Pajović SB, Adžić M, Paessler S, Glišić S. Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method. in Molecules. 2020;25(17). doi:10.3390/molecules25173830 .
Senćanski, Milan V., Perović, Vladimir R., Pajović, Snežana B., Adžić, Miroslav, Paessler, Slobodan, Glišić, Sanja, "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel in Silico Method" in Molecules, 25, no. 17 (2020), https://doi.org/10.3390/molecules25173830 . .