MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION

ABSTRACT The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medi...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Yabrir,B., Belhassan,A., Lakhlifi,T., Salgado M.,G., Bouachrine,M., Munoz C.,P., Gerli C.,L., Ramirez T.,R.
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2021
Materias:	COVID-19 SARS-CoV-2 Algerian herbal Natural compounds Piperitol ADMET Molecular Docking
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000105067
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072021000105067
record_format	dspace
spelling	oai:scielo:S0717-970720210001050672021-04-22MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTIONYabrir,B.Belhassan,A.Lakhlifi,T.Salgado M.,G.Bouachrine,M.Munoz C.,P.Gerli C.,L.Ramirez T.,R. COVID-19 SARS-CoV-2 Algerian herbal Natural compounds Piperitol ADMET Molecular Docking ABSTRACT The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main protease. The result indicates that Piperitol, Warfarin, cis-calamenen-10-ol and α-Cadinene are the structures with best affinity in the binding site of the studied enzyme and all of them respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties; so, these compounds could have more potent antiviral treatment of COVID-19 than the studied compounds, and they have important pharmacokinetic properties and bioavailability.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.66 n.1 20212021-01-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000105067en10.4067/S0717-97072021000105067
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	COVID-19 SARS-CoV-2 Algerian herbal Natural compounds Piperitol ADMET Molecular Docking
spellingShingle	COVID-19 SARS-CoV-2 Algerian herbal Natural compounds Piperitol ADMET Molecular Docking Yabrir,B. Belhassan,A. Lakhlifi,T. Salgado M.,G. Bouachrine,M. Munoz C.,P. Gerli C.,L. Ramirez T.,R. MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
description	ABSTRACT The identification of drugs against the new coronavirus (SARS-CoV-2) is an important requirement. Natural products are substances that serve as sources of beneficial chemical molecules for the development of effective therapies. In this study, 187 natural compounds from Algerian herbal medicines were docked in the active site of SARS-CoV-2 main protease. The result indicates that Piperitol, Warfarin, cis-calamenen-10-ol and α-Cadinene are the structures with best affinity in the binding site of the studied enzyme and all of them respect the conditions mentioned in Lipinski's rule and have acceptable ADMET proprieties; so, these compounds could have more potent antiviral treatment of COVID-19 than the studied compounds, and they have important pharmacokinetic properties and bioavailability.
author	Yabrir,B. Belhassan,A. Lakhlifi,T. Salgado M.,G. Bouachrine,M. Munoz C.,P. Gerli C.,L. Ramirez T.,R.
author_facet	Yabrir,B. Belhassan,A. Lakhlifi,T. Salgado M.,G. Bouachrine,M. Munoz C.,P. Gerli C.,L. Ramirez T.,R.
author_sort	Yabrir,B.
title	MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
title_short	MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
title_full	MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
title_fullStr	MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
title_full_unstemmed	MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION
title_sort	minor composition compounds of algerian herbal medicines as inhibitors of sars-cov-2 main protease: molecular docking and admet properties prediction
publisher	Sociedad Chilena de Química
publishDate	2021
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000105067
work_keys_str_mv	AT yabrirb minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT belhassana minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT lakhlifit minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT salgadomg minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT bouachrinem minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT munozcp minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT gerlicl minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction AT ramireztr minorcompositioncompoundsofalgerianherbalmedicinesasinhibitorsofsarscov2mainproteasemoleculardockingandadmetpropertiesprediction
_version_	1714200955578220544

MINOR COMPOSITION COMPOUNDS OF ALGERIAN HERBAL MEDICINES AS INHIBITORS OF SARS-CoV-2 MAIN PROTEASE: MOLECULAR DOCKING AND ADMET PROPERTIES PREDICTION

Ejemplares similares