Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes

Vale, Valdicley Vieira; Cruz, Jorddy Neves; Viana, Giselle Maria Rachid; P?voa, Marinete Marins; Brasil, Davi do Socorro Barros; Dolabela, Maria Fani

Artigo

Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes

Plasmodium falciparum is the cause of malaria and has become resistant to the drugs used to treat the disease. Therefore, the development for novel compounds with antimalarial activity has become urgent. Plant species, such as naphthoquinone-rich Eleutherine plicata, may provide novel substances tha...

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Autor principal:	Vale, Valdicley Vieira
Outros Autores:	Cruz, Jorddy Neves, Viana, Giselle Maria Rachid, P?voa, Marinete Marins, Brasil, Davi do Socorro Barros, Dolabela, Maria Fani
Grau:	Artigo
Idioma:	eng
Publicado em:	Springer Verlag 2020
Assuntos:	Mal?ria / tratamento farmacol?gico Plasmodium falciparum / isolamento & purifica??o Extratos Vegetais / farmacologia Antimal?ricos / uso terap?utico Eleutherine plicata
Acesso em linha:	http://patua.iec.gov.br//handle/iec/4052

id	ir-iec-4052
recordtype	dspace
spelling	ir-iec-40522020-02-19T19:34:05Z Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes Vale, Valdicley Vieira Cruz, Jorddy Neves Viana, Giselle Maria Rachid P?voa, Marinete Marins Brasil, Davi do Socorro Barros Dolabela, Maria Fani Mal?ria / tratamento farmacol?gico Plasmodium falciparum / isolamento & purifica??o Extratos Vegetais / farmacologia Antimal?ricos / uso terap?utico Eleutherine plicata Plasmodium falciparum is the cause of malaria and has become resistant to the drugs used to treat the disease. Therefore, the development for novel compounds with antimalarial activity has become urgent. Plant species, such as naphthoquinone-rich Eleutherine plicata, may provide novel substances that exhibit antimalarial activity and serve as an alternative for the treatment of this disease. From this plant species, ethanol extracts were obtained, fractionated, and the isolated substances eleutherin, and isoleutherin were characterized by nuclear magnetic resonance. There in vitro activity against Plasmodium falciparum was examined using the traditional Microtest method using the extract, fractions, and isolated molecules. Eleutherin and isoleutherin showed the best activity toward the parasite with IC50 values of 10.45 and 8.70??g/mL, respectively. Characterization of the binding mode of the compounds with a target enzyme and identification of the molecular interactions were revealed via molecular docking results. Eleutherin and isoeleutherin interacted with highly conserved residues from the binding cavity of the cytochrome bc1 complex, a protein found in mitochondria. Therefore, the eleutherin and isoeleutherin naphthoquinones showed antiplasmodial activity with a similar mechanism to that of atovaquone were able to interact with the cytochrome bc1 complex, and showed promise for antimalarial treatments. CAPES; CNPq 2020-02-19T18:56:10Z 2020-02-19T18:56:10Z 2020 Artigo VALE, Valdicley Vieira et al. Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes. Medicinal Chemistry Research, v. 29, p. 487-494, 2020. 1554-8120 http://patua.iec.gov.br//handle/iec/4052 10.1007/s00044-019-02498-z eng Acesso Embargado application/pdf Springer Verlag
institution	Instituto Evandro Chagas (IEC)
collection	PATUA
language	eng
topic	Mal?ria / tratamento farmacol?gico Plasmodium falciparum / isolamento & purifica??o Extratos Vegetais / farmacologia Antimal?ricos / uso terap?utico Eleutherine plicata
spellingShingle	Mal?ria / tratamento farmacol?gico Plasmodium falciparum / isolamento & purifica??o Extratos Vegetais / farmacologia Antimal?ricos / uso terap?utico Eleutherine plicata Vale, Valdicley Vieira Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
topic_facet	Mal?ria / tratamento farmacol?gico Plasmodium falciparum / isolamento & purifica??o Extratos Vegetais / farmacologia Antimal?ricos / uso terap?utico Eleutherine plicata
description	Plasmodium falciparum is the cause of malaria and has become resistant to the drugs used to treat the disease. Therefore, the development for novel compounds with antimalarial activity has become urgent. Plant species, such as naphthoquinone-rich Eleutherine plicata, may provide novel substances that exhibit antimalarial activity and serve as an alternative for the treatment of this disease. From this plant species, ethanol extracts were obtained, fractionated, and the isolated substances eleutherin, and isoleutherin were characterized by nuclear magnetic resonance. There in vitro activity against Plasmodium falciparum was examined using the traditional Microtest method using the extract, fractions, and isolated molecules. Eleutherin and isoleutherin showed the best activity toward the parasite with IC50 values of 10.45 and 8.70??g/mL, respectively. Characterization of the binding mode of the compounds with a target enzyme and identification of the molecular interactions were revealed via molecular docking results. Eleutherin and isoeleutherin interacted with highly conserved residues from the binding cavity of the cytochrome bc1 complex, a protein found in mitochondria. Therefore, the eleutherin and isoeleutherin naphthoquinones showed antiplasmodial activity with a similar mechanism to that of atovaquone were able to interact with the cytochrome bc1 complex, and showed promise for antimalarial treatments.
format	Artigo
author	Vale, Valdicley Vieira
author2	Cruz, Jorddy Neves Viana, Giselle Maria Rachid P?voa, Marinete Marins Brasil, Davi do Socorro Barros Dolabela, Maria Fani
author2Str	Cruz, Jorddy Neves Viana, Giselle Maria Rachid P?voa, Marinete Marins Brasil, Davi do Socorro Barros Dolabela, Maria Fani
title	Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
title_short	Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
title_full	Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
title_fullStr	Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
title_full_unstemmed	Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
title_sort	naphthoquinones isolated from eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes
publisher	Springer Verlag
publishDate	2020
url	http://patua.iec.gov.br//handle/iec/4052
_version_	1717584380353839104
score	11.755432

Naphthoquinones isolated from Eleutherine plicata herb: in vitro antimalarial activity and molecular modeling to investigate their binding modes

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