Tags

Type your tag names separated by a space and hit enter

Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method.
Molecules. 2020 Aug 23; 25(17)M

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.

Authors+Show Affiliations

Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.Department of Molecular Biology and Endocrinology, VINCA Institute of Nuclear Sciences, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.Department of Molecular Biology and Endocrinology, VINCA Institute of Nuclear Sciences, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.Department of Pathology, University of Texas Medical Branch, Galveston, TX 77555, USA. Institute for Human Infections and Immunity, University of Texas Medical Branch, Galveston, TX 77555, USA.Laboratory of Bioinformatics and Computational Chemistry, Institute of Nuclear Sciences Vinca, National Institute of the Republic of Serbia, University of Belgrade, 11001 Belgrade, Serbia.

Pub Type(s)

Journal Article

Language

eng

PubMed ID

32842509

Citation

Sencanski, Milan, et al. "Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors By a Novel in Silico Method." Molecules (Basel, Switzerland), vol. 25, no. 17, 2020.
Sencanski M, Perovic V, Pajovic SB, et al. Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method. Molecules. 2020;25(17).
Sencanski, M., Perovic, V., Pajovic, S. B., Adzic, M., Paessler, S., & Glisic, S. (2020). Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method. Molecules (Basel, Switzerland), 25(17). https://doi.org/10.3390/molecules25173830
Sencanski M, et al. Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors By a Novel in Silico Method. Molecules. 2020 Aug 23;25(17) PubMed PMID: 32842509.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - Drug Repurposing for Candidate SARS-CoV-2 Main Protease Inhibitors by a Novel In Silico Method. AU - Sencanski,Milan, AU - Perovic,Vladimir, AU - Pajovic,Snezana B, AU - Adzic,Miroslav, AU - Paessler,Slobodan, AU - Glisic,Sanja, Y1 - 2020/08/23/ PY - 2020/07/15/received PY - 2020/08/05/revised PY - 2020/08/21/accepted PY - 2020/8/27/entrez PY - 2020/8/28/pubmed PY - 2020/9/8/medline KW - ISM KW - SARS-CoV-2 KW - drug repurposing KW - main protease Mpro KW - virtual screening JF - Molecules (Basel, Switzerland) JO - Molecules VL - 25 IS - 17 N2 - 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. SN - 1420-3049 UR - https://www.unboundmedicine.com/medline/citation/32842509/Drug_Repurposing_for_Candidate_SARS_CoV_2_Main_Protease_Inhibitors_by_a_Novel_In_Silico_Method_ L2 - https://www.mdpi.com/resolver?pii=molecules25173830 DB - PRIME DP - Unbound Medicine ER -