In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions

In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions

SUMMARY Introduction: SARS-CoV-2 (Coronavirus 2 of the severe acute respiratory syndrome; previously 2019-nCoV) and SARS-CoV (coronavirus of the severe acute respiratory syndrome) are closely related viruses, which have no treatment so far. Therefore, the search for new molecules is essential. Objectives: The objective of this study is to use in silico approach to propose antiviral compounds potential for SARS-CoV-2 and SARS-CoV and drug-like properties predictions. Materials and methods: Molecular docking were performed using AutoDock Vina with the molecules that had previously demonstrated drug-like properties. Subsequently, amino acids and the type of interaction involved in the protein-ligand complex were identified. Results: It was possible to identify six potential candidates available in the PubChem database capable of interacting with the 6U7 and 2GTB proteases, which bind to the same active site that lopinavir and remdesivir. Conclusion: Small molecules with drug-like properties could be used as antivirals, after experimental evaluations.

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Principais autores: Pájaro-Castro,Nerlis, Ibañez-Bersinger,Cristhian, León-Méndez,Glicerio
Formato: Digital revista
Idioma:English
Publicado em: Departamento de Farmácia, Facultad de Ciencias, Universidade Nacional da Colombia 2020
Acesso em linha:http://www.scielo.org.co/scielo.php?script=sci_arttext&pid=S0034-74182020000300806
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spelling oai:scielo:S0034-741820200003008062021-04-12In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictionsPájaro-Castro,NerlisIbañez-Bersinger,CristhianLeón-Méndez,Glicerio Coronavirus small molecules molecular docking pandemic antiviral treatments SUMMARY Introduction: SARS-CoV-2 (Coronavirus 2 of the severe acute respiratory syndrome; previously 2019-nCoV) and SARS-CoV (coronavirus of the severe acute respiratory syndrome) are closely related viruses, which have no treatment so far. Therefore, the search for new molecules is essential. Objectives: The objective of this study is to use in silico approach to propose antiviral compounds potential for SARS-CoV-2 and SARS-CoV and drug-like properties predictions. Materials and methods: Molecular docking were performed using AutoDock Vina with the molecules that had previously demonstrated drug-like properties. Subsequently, amino acids and the type of interaction involved in the protein-ligand complex were identified. Results: It was possible to identify six potential candidates available in the PubChem database capable of interacting with the 6U7 and 2GTB proteases, which bind to the same active site that lopinavir and remdesivir. Conclusion: Small molecules with drug-like properties could be used as antivirals, after experimental evaluations.info:eu-repo/semantics/openAccessDepartamento de Farmácia, Facultad de Ciencias, Universidade Nacional da ColombiaRevista Colombiana de Ciencias Químico - Farmacéuticas v.49 n.3 20202020-12-01info:eu-repo/semantics/articletext/htmlhttp://www.scielo.org.co/scielo.php?script=sci_arttext&pid=S0034-74182020000300806en10.15446/rcciquifa.v49n3.91346
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libraryname SciELO
language English
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author Pájaro-Castro,Nerlis
Ibañez-Bersinger,Cristhian
León-Méndez,Glicerio
spellingShingle Pájaro-Castro,Nerlis
Ibañez-Bersinger,Cristhian
León-Méndez,Glicerio
In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions
author_facet Pájaro-Castro,Nerlis
Ibañez-Bersinger,Cristhian
León-Méndez,Glicerio
author_sort Pájaro-Castro,Nerlis
title In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions
title_short In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions
title_full In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions
title_fullStr In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions
title_full_unstemmed In silico approach of antiviral compounds potentials for SARS-CoV-2 and SARS-CoV and drug-like property predictions
title_sort in silico approach of antiviral compounds potentials for sars-cov-2 and sars-cov and drug-like property predictions
description SUMMARY Introduction: SARS-CoV-2 (Coronavirus 2 of the severe acute respiratory syndrome; previously 2019-nCoV) and SARS-CoV (coronavirus of the severe acute respiratory syndrome) are closely related viruses, which have no treatment so far. Therefore, the search for new molecules is essential. Objectives: The objective of this study is to use in silico approach to propose antiviral compounds potential for SARS-CoV-2 and SARS-CoV and drug-like properties predictions. Materials and methods: Molecular docking were performed using AutoDock Vina with the molecules that had previously demonstrated drug-like properties. Subsequently, amino acids and the type of interaction involved in the protein-ligand complex were identified. Results: It was possible to identify six potential candidates available in the PubChem database capable of interacting with the 6U7 and 2GTB proteases, which bind to the same active site that lopinavir and remdesivir. Conclusion: Small molecules with drug-like properties could be used as antivirals, after experimental evaluations.
publisher Departamento de Farmácia, Facultad de Ciencias, Universidade Nacional da Colombia
publishDate 2020
url http://www.scielo.org.co/scielo.php?script=sci_arttext&pid=S0034-74182020000300806
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