POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)

ABSTRACT We report the bioavailability analysis for six secondary metabolites with antiviral, antioxidant and antitumor activity reported, from Curatella amaricana L. Additionally, the molecular similarity analysis of each metabolite is presented and compared with Lopinavir, Ritonavir, Darunavir, Co...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Marcano,Emildo, Sánchez,Ysbelia
Lenguaje:	English
Publicado:	Sociedad Chilena de Química 2021
Materias:	SARS-Cov2 secondary metabolites Curatella amaricana L. protease type 3-chymotrypsin (3CLpro)
Acceso en línea:	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305242
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:scielo:S0717-97072021000305242
record_format	dspace
spelling	oai:scielo:S0717-970720210003052422021-10-14POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)Marcano,EmildoSánchez,Ysbelia SARS-Cov2 secondary metabolites Curatella amaricana L. protease type 3-chymotrypsin (3CLpro) ABSTRACT We report the bioavailability analysis for six secondary metabolites with antiviral, antioxidant and antitumor activity reported, from Curatella amaricana L. Additionally, the molecular similarity analysis of each metabolite is presented and compared with Lopinavir, Ritonavir, Darunavir, Cobicistat and Nelfinavir, which actually are in the third phase for the production of a new vaccine for SARS-Cov2. The mode of interaction through molecular docking between each structure and the zone of action for protease type 3-chymotrypsin (3CLpro) also is presented. The molecular geometry for structures were optimized at semiempirical PM6 level. The bioavailability and molecular docking calculations were performed using the algorithms incorporated in chemoinformatic servers and AutoDock Vina. The results show that the structures studied lead a moderated permeability through the cell membrane, by complying with Lipinski’s “rule of 5”. Molecular similarity was evaluated by averaging geometric parameters (3D-Shape) and electrostatic potential (ESP). The results show that the most secondary metabolites would have a similar mode of action as the Lopinavir, with average similarity between 0.65 and 0.73. This last idea is reinforced by the results for molecular docking with the 3CLpro active site, highlighting the interaction of the molecules studied with the amino acid residues: His-41, Phe-140, Gly-143, Ser-144, Cys-145, His-163, Glu-166 and His-172, with an range interaction-free energy between -7.2 kcal/mol and -9.2 Kcal/mol, highlighting Quercetin 3-O-Alpha-L-rhamnoside with improve affinity energy than Lopinavir.info:eu-repo/semantics/openAccessSociedad Chilena de QuímicaJournal of the Chilean Chemical Society v.66 n.3 20212021-09-01text/htmlhttp://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305242en10.4067/S0717-97072021000305242
institution	Scielo Chile
collection	Scielo Chile
language	English
topic	SARS-Cov2 secondary metabolites Curatella amaricana L. protease type 3-chymotrypsin (3CLpro)
spellingShingle	SARS-Cov2 secondary metabolites Curatella amaricana L. protease type 3-chymotrypsin (3CLpro) Marcano,Emildo Sánchez,Ysbelia POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)
description	ABSTRACT We report the bioavailability analysis for six secondary metabolites with antiviral, antioxidant and antitumor activity reported, from Curatella amaricana L. Additionally, the molecular similarity analysis of each metabolite is presented and compared with Lopinavir, Ritonavir, Darunavir, Cobicistat and Nelfinavir, which actually are in the third phase for the production of a new vaccine for SARS-Cov2. The mode of interaction through molecular docking between each structure and the zone of action for protease type 3-chymotrypsin (3CLpro) also is presented. The molecular geometry for structures were optimized at semiempirical PM6 level. The bioavailability and molecular docking calculations were performed using the algorithms incorporated in chemoinformatic servers and AutoDock Vina. The results show that the structures studied lead a moderated permeability through the cell membrane, by complying with Lipinski’s “rule of 5”. Molecular similarity was evaluated by averaging geometric parameters (3D-Shape) and electrostatic potential (ESP). The results show that the most secondary metabolites would have a similar mode of action as the Lopinavir, with average similarity between 0.65 and 0.73. This last idea is reinforced by the results for molecular docking with the 3CLpro active site, highlighting the interaction of the molecules studied with the amino acid residues: His-41, Phe-140, Gly-143, Ser-144, Cys-145, His-163, Glu-166 and His-172, with an range interaction-free energy between -7.2 kcal/mol and -9.2 Kcal/mol, highlighting Quercetin 3-O-Alpha-L-rhamnoside with improve affinity energy than Lopinavir.
author	Marcano,Emildo Sánchez,Ysbelia
author_facet	Marcano,Emildo Sánchez,Ysbelia
author_sort	Marcano,Emildo
title	POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)
title_short	POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)
title_full	POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)
title_fullStr	POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)
title_full_unstemmed	POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)
title_sort	potential of curatella amaricana l. against sars-cov2: bioavailability, molecular similarity and molecular docking between secondary metabolites and protease type 3-chymotrypsin (3clpro)
publisher	Sociedad Chilena de Química
publishDate	2021
url	http://www.scielo.cl/scielo.php?script=sci_arttext&pid=S0717-97072021000305242
work_keys_str_mv	AT marcanoemildo potentialofcuratellaamaricanalagainstsarscov2bioavailabilitymolecularsimilarityandmoleculardockingbetweensecondarymetabolitesandproteasetype3chymotrypsin3clpro AT sanchezysbelia potentialofcuratellaamaricanalagainstsarscov2bioavailabilitymolecularsimilarityandmoleculardockingbetweensecondarymetabolitesandproteasetype3chymotrypsin3clpro
_version_	1718324217587433472

POTENTIAL OF CURATELLA AMARICANA L. AGAINST SARS-COV2: BIOAVAILABILITY, MOLECULAR SIMILARITY AND MOLECULAR DOCKING BETWEEN SECONDARY METABOLITES AND PROTEASE TYPE 3-CHYMOTRYPSIN (3CLPRO)

Ejemplares similares