Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation

Autores
Oses, Rómulo; Ferrando, Matías; Bruna, Flavia Alejandra; Retamales, Patricio; Navarro, Myriam; Fernández, Katia; Vera, Waleska; Larrazábal, María José; Neira, Iván; Paredes, Adrián; Osorio, Manuel; Yáñez, Osvaldo; Jacobs, Martina; Bravo, Jessica
Año de publicación
2025
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
Chilean Schinus molle has been used in traditional medicine for effects such as antibacterial,antifungal, anti-inflammatory, analgesic, antiviral, antitumoral, antioxidant, antispasmodic,astringent, antipyretic, cicatrizant, cytotoxic, diuretic, among others. In this study, weevaluated the pharmacological potential of Schinus molle seed essential oil extract (SM_EO)through in vitro and in silico approaches. In vitro, the antioxidant potential was analyzed,and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines.Caenorhabditis elegans was used as a model for evaluating toxicity, and the chemical compositionof the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil containedfour major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%),and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of themolecules present in the SM_EO was estimated. The results indicated that α- phellandrene,β-phellandrene, and β-myrcene showed the highest nucleophilic activity. In addition, thecompounds following these as candidates for antioxidant and antiproliferative activitieswere α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, andα-pinene, highlighting β-myrcene. Based on ADME-Tox properties, it is feasible to usethese compounds as new drug candidates. Moreover, the antibacterial activity MIC valueobtained for B. cereus was equivalent to 2 μg/mL, and for Y. enterocolitica, S. enteritidis,and S. typhimurium, the MIC value was 32.5 μg/μL. SM_EO could selectively inhibit the proliferation of human epithelial mammary tumor MCF7 cells treated with SM_EOs at 64and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showedlow toxicity against Caenorhabditis elegans (from 10 to 0.078 mg·mL−1). These findings suggestthat SM_EO may be a potential source of bioactive compounds, encouraging furtherinvestigation for applications in veterinary medicine, cosmetics, and sanitation.
Fil: Oses, Rómulo. Universidad de Atacama; Chile
Fil: Ferrando, Matías. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto de Medicina y Biología Experimental de Cuyo; Argentina
Fil: Bruna, Flavia Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto de Medicina y Biología Experimental de Cuyo; Argentina. Universidad Diego Portales; Chile
Fil: Retamales, Patricio. Universidad Diego Portales; Chile
Fil: Navarro, Myriam. Universidad Diego Portales; Chile
Fil: Fernández, Katia. Universidad Diego Portales; Chile
Fil: Vera, Waleska. Universidad de Valparaíso; Chile
Fil: Larrazábal, María José. Universidad de Antofagasta;
Fil: Neira, Iván. Universidad de Antofagasta;
Fil: Paredes, Adrián. Universidad de Antofagasta;
Fil: Osorio, Manuel. Universidad Diego Portales; Chile. Universidad Andrés Bello; Chile
Fil: Yáñez, Osvaldo. Universidad de Las Américas; Ecuador
Fil: Jacobs, Martina. Universidad Diego Portales; Chile
Fil: Bravo, Jessica. Universidad Diego Portales; Chile
Materia
Essential oil
Schinus molle
Antioxidant
Caenorhabditis elegans
Antiproliferative
Toxicity
Antimicrobial activity
Chemical composition
Nivel de accesibilidad
acceso abierto
Condiciones de uso
https://creativecommons.org/licenses/by/2.5/ar/
Repositorio
CONICET Digital (CONICET)
Institución
Consejo Nacional de Investigaciones Científicas y Técnicas
OAI Identificador
oai:ri.conicet.gov.ar:11336/291547
Acceder
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oai_identifier_str oai:ri.conicet.gov.ar:11336/291547
network_acronym_str CONICETDig
repository_id_str 3498
network_name_str CONICET Digital (CONICET)
spelling Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro EvaluationOses, RómuloFerrando, MatíasBruna, Flavia AlejandraRetamales, PatricioNavarro, MyriamFernández, KatiaVera, WaleskaLarrazábal, María JoséNeira, IvánParedes, AdriánOsorio, ManuelYáñez, OsvaldoJacobs, MartinaBravo, JessicaEssential oilSchinus molleAntioxidantCaenorhabditis elegansAntiproliferativeToxicityAntimicrobial activityChemical compositionhttps://purl.org/becyt/ford/1.6https://purl.org/becyt/ford/1Chilean Schinus molle has been used in traditional medicine for effects such as antibacterial,antifungal, anti-inflammatory, analgesic, antiviral, antitumoral, antioxidant, antispasmodic,astringent, antipyretic, cicatrizant, cytotoxic, diuretic, among others. In this study, weevaluated the pharmacological potential of Schinus molle seed essential oil extract (SM_EO)through in vitro and in silico approaches. In vitro, the antioxidant potential was analyzed,and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines.Caenorhabditis elegans was used as a model for evaluating toxicity, and the chemical compositionof the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil containedfour major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%),and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of themolecules present in the SM_EO was estimated. The results indicated that α- phellandrene,β-phellandrene, and β-myrcene showed the highest nucleophilic activity. In addition, thecompounds following these as candidates for antioxidant and antiproliferative activitieswere α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, andα-pinene, highlighting β-myrcene. Based on ADME-Tox properties, it is feasible to usethese compounds as new drug candidates. Moreover, the antibacterial activity MIC valueobtained for B. cereus was equivalent to 2 μg/mL, and for Y. enterocolitica, S. enteritidis,and S. typhimurium, the MIC value was 32.5 μg/μL. SM_EO could selectively inhibit the proliferation of human epithelial mammary tumor MCF7 cells treated with SM_EOs at 64and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showedlow toxicity against Caenorhabditis elegans (from 10 to 0.078 mg·mL−1). These findings suggestthat SM_EO may be a potential source of bioactive compounds, encouraging furtherinvestigation for applications in veterinary medicine, cosmetics, and sanitation.Fil: Oses, Rómulo. Universidad de Atacama; ChileFil: Ferrando, Matías. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto de Medicina y Biología Experimental de Cuyo; ArgentinaFil: Bruna, Flavia Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto de Medicina y Biología Experimental de Cuyo; Argentina. Universidad Diego Portales; ChileFil: Retamales, Patricio. Universidad Diego Portales; ChileFil: Navarro, Myriam. Universidad Diego Portales; ChileFil: Fernández, Katia. Universidad Diego Portales; ChileFil: Vera, Waleska. Universidad de Valparaíso; ChileFil: Larrazábal, María José. Universidad de Antofagasta;Fil: Neira, Iván. Universidad de Antofagasta;Fil: Paredes, Adrián. Universidad de Antofagasta;Fil: Osorio, Manuel. Universidad Diego Portales; Chile. Universidad Andrés Bello; ChileFil: Yáñez, Osvaldo. Universidad de Las Américas; EcuadorFil: Jacobs, Martina. Universidad Diego Portales; ChileFil: Bravo, Jessica. Universidad Diego Portales; ChileMultidisciplinary Digital Publishing Institute2025-08-07info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionhttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdfapplication/pdfapplication/pdfhttp://hdl.handle.net/11336/291547Oses, Rómulo; Ferrando, Matías; Bruna, Flavia Alejandra; Retamales, Patricio; Navarro, Myriam; et al.; Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation; Multidisciplinary Digital Publishing Institute; Plants; 14; 15; 7-8-2025; 1-262223-7747CONICET DigitalCONICETenginfo:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2223-7747/14/15/2449info:eu-repo/semantics/altIdentifier/doi/10.3390/plants14152449info:eu-repo/semantics/openAccesshttps://creativecommons.org/licenses/by/2.5/ar/reponame:CONICET Digital (CONICET)instname:Consejo Nacional de Investigaciones Científicas y Técnicas2026-08-25T15:03:07Zoai:ri.conicet.gov.ar:11336/291547instacron:CONICETInstitucionalhttp://ri.conicet.gov.ar/Organismo científico-tecnológicoNo correspondehttp://ri.conicet.gov.ar/oai/requestdasensio@conicet.gov.ar; lcarlino@conicet.gov.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:34982026-08-25 15:03:07.845CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicasfalse
dc.title.none.fl_str_mv Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
title Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
spellingShingle Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
Oses, Rómulo
Essential oil
Schinus molle
Antioxidant
Caenorhabditis elegans
Antiproliferative
Toxicity
Antimicrobial activity
Chemical composition
title_short Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
title_full Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
title_fullStr Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
title_full_unstemmed Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
title_sort Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation
dc.creator.none.fl_str_mv Oses, Rómulo
Ferrando, Matías
Bruna, Flavia Alejandra
Retamales, Patricio
Navarro, Myriam
Fernández, Katia
Vera, Waleska
Larrazábal, María José
Neira, Iván
Paredes, Adrián
Osorio, Manuel
Yáñez, Osvaldo
Jacobs, Martina
Bravo, Jessica
author Oses, Rómulo
author_facet Oses, Rómulo
Ferrando, Matías
Bruna, Flavia Alejandra
Retamales, Patricio
Navarro, Myriam
Fernández, Katia
Vera, Waleska
Larrazábal, María José
Neira, Iván
Paredes, Adrián
Osorio, Manuel
Yáñez, Osvaldo
Jacobs, Martina
Bravo, Jessica
author_role author
author2 Ferrando, Matías
Bruna, Flavia Alejandra
Retamales, Patricio
Navarro, Myriam
Fernández, Katia
Vera, Waleska
Larrazábal, María José
Neira, Iván
Paredes, Adrián
Osorio, Manuel
Yáñez, Osvaldo
Jacobs, Martina
Bravo, Jessica
author2_role author
author
author
author
author
author
author
author
author
author
author
author
author
dc.subject.none.fl_str_mv Essential oil
Schinus molle
Antioxidant
Caenorhabditis elegans
Antiproliferative
Toxicity
Antimicrobial activity
Chemical composition
topic Essential oil
Schinus molle
Antioxidant
Caenorhabditis elegans
Antiproliferative
Toxicity
Antimicrobial activity
Chemical composition
purl_subject.fl_str_mv https://purl.org/becyt/ford/1.6
https://purl.org/becyt/ford/1
dc.description.none.fl_txt_mv Chilean Schinus molle has been used in traditional medicine for effects such as antibacterial,antifungal, anti-inflammatory, analgesic, antiviral, antitumoral, antioxidant, antispasmodic,astringent, antipyretic, cicatrizant, cytotoxic, diuretic, among others. In this study, weevaluated the pharmacological potential of Schinus molle seed essential oil extract (SM_EO)through in vitro and in silico approaches. In vitro, the antioxidant potential was analyzed,and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines.Caenorhabditis elegans was used as a model for evaluating toxicity, and the chemical compositionof the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil containedfour major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%),and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of themolecules present in the SM_EO was estimated. The results indicated that α- phellandrene,β-phellandrene, and β-myrcene showed the highest nucleophilic activity. In addition, thecompounds following these as candidates for antioxidant and antiproliferative activitieswere α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, andα-pinene, highlighting β-myrcene. Based on ADME-Tox properties, it is feasible to usethese compounds as new drug candidates. Moreover, the antibacterial activity MIC valueobtained for B. cereus was equivalent to 2 μg/mL, and for Y. enterocolitica, S. enteritidis,and S. typhimurium, the MIC value was 32.5 μg/μL. SM_EO could selectively inhibit the proliferation of human epithelial mammary tumor MCF7 cells treated with SM_EOs at 64and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showedlow toxicity against Caenorhabditis elegans (from 10 to 0.078 mg·mL−1). These findings suggestthat SM_EO may be a potential source of bioactive compounds, encouraging furtherinvestigation for applications in veterinary medicine, cosmetics, and sanitation.
Fil: Oses, Rómulo. Universidad de Atacama; Chile
Fil: Ferrando, Matías. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto de Medicina y Biología Experimental de Cuyo; Argentina
Fil: Bruna, Flavia Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Mendoza. Instituto de Medicina y Biología Experimental de Cuyo; Argentina. Universidad Diego Portales; Chile
Fil: Retamales, Patricio. Universidad Diego Portales; Chile
Fil: Navarro, Myriam. Universidad Diego Portales; Chile
Fil: Fernández, Katia. Universidad Diego Portales; Chile
Fil: Vera, Waleska. Universidad de Valparaíso; Chile
Fil: Larrazábal, María José. Universidad de Antofagasta;
Fil: Neira, Iván. Universidad de Antofagasta;
Fil: Paredes, Adrián. Universidad de Antofagasta;
Fil: Osorio, Manuel. Universidad Diego Portales; Chile. Universidad Andrés Bello; Chile
Fil: Yáñez, Osvaldo. Universidad de Las Américas; Ecuador
Fil: Jacobs, Martina. Universidad Diego Portales; Chile
Fil: Bravo, Jessica. Universidad Diego Portales; Chile
description Chilean Schinus molle has been used in traditional medicine for effects such as antibacterial,antifungal, anti-inflammatory, analgesic, antiviral, antitumoral, antioxidant, antispasmodic,astringent, antipyretic, cicatrizant, cytotoxic, diuretic, among others. In this study, weevaluated the pharmacological potential of Schinus molle seed essential oil extract (SM_EO)through in vitro and in silico approaches. In vitro, the antioxidant potential was analyzed,and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines.Caenorhabditis elegans was used as a model for evaluating toxicity, and the chemical compositionof the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil containedfour major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%),and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of themolecules present in the SM_EO was estimated. The results indicated that α- phellandrene,β-phellandrene, and β-myrcene showed the highest nucleophilic activity. In addition, thecompounds following these as candidates for antioxidant and antiproliferative activitieswere α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, andα-pinene, highlighting β-myrcene. Based on ADME-Tox properties, it is feasible to usethese compounds as new drug candidates. Moreover, the antibacterial activity MIC valueobtained for B. cereus was equivalent to 2 μg/mL, and for Y. enterocolitica, S. enteritidis,and S. typhimurium, the MIC value was 32.5 μg/μL. SM_EO could selectively inhibit the proliferation of human epithelial mammary tumor MCF7 cells treated with SM_EOs at 64and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showedlow toxicity against Caenorhabditis elegans (from 10 to 0.078 mg·mL−1). These findings suggestthat SM_EO may be a potential source of bioactive compounds, encouraging furtherinvestigation for applications in veterinary medicine, cosmetics, and sanitation.
publishDate 2025
dc.date.none.fl_str_mv 2025-08-07
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://hdl.handle.net/11336/291547
Oses, Rómulo; Ferrando, Matías; Bruna, Flavia Alejandra; Retamales, Patricio; Navarro, Myriam; et al.; Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation; Multidisciplinary Digital Publishing Institute; Plants; 14; 15; 7-8-2025; 1-26
2223-7747
CONICET Digital
CONICET
url http://hdl.handle.net/11336/291547
identifier_str_mv Oses, Rómulo; Ferrando, Matías; Bruna, Flavia Alejandra; Retamales, Patricio; Navarro, Myriam; et al.; Exploring the Bioactive Potential and Chemical Profile of Schinus molle Essential Oil: An Integrated In Silico and In Vitro Evaluation; Multidisciplinary Digital Publishing Institute; Plants; 14; 15; 7-8-2025; 1-26
2223-7747
CONICET Digital
CONICET
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/url/https://www.mdpi.com/2223-7747/14/15/2449
info:eu-repo/semantics/altIdentifier/doi/10.3390/plants14152449
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
https://creativecommons.org/licenses/by/2.5/ar/
eu_rights_str_mv openAccess
rights_invalid_str_mv https://creativecommons.org/licenses/by/2.5/ar/
dc.format.none.fl_str_mv application/pdf
application/pdf
application/pdf
dc.publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
publisher.none.fl_str_mv Multidisciplinary Digital Publishing Institute
dc.source.none.fl_str_mv reponame:CONICET Digital (CONICET)
instname:Consejo Nacional de Investigaciones Científicas y Técnicas
reponame_str CONICET Digital (CONICET)
collection CONICET Digital (CONICET)
instname_str Consejo Nacional de Investigaciones Científicas y Técnicas
repository.name.fl_str_mv CONICET Digital (CONICET) - Consejo Nacional de Investigaciones Científicas y Técnicas
repository.mail.fl_str_mv dasensio@conicet.gov.ar; lcarlino@conicet.gov.ar
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score 13.24418

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