Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation
Chilean <i>Schinus molle</i> 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, we e...
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2025-08-01
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| author | Rómulo Oses Matías Ferrando Flavia Bruna Patricio Retamales Myriam Navarro Katia Fernández Waleska Vera María José Larrazábal Iván Neira Adrián Paredes Manuel Osorio Osvaldo Yáñez Martina Jacobs Jessica Bravo |
| author_facet | Rómulo Oses Matías Ferrando Flavia Bruna Patricio Retamales Myriam Navarro Katia Fernández Waleska Vera María José Larrazábal Iván Neira Adrián Paredes Manuel Osorio Osvaldo Yáñez Martina Jacobs Jessica Bravo |
| author_sort | Rómulo Oses |
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| description | Chilean <i>Schinus molle</i> 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, we evaluated the pharmacological potential of <i>Schinus molle</i> seed essential oil extract (SM_EO) through <i>in vitro</i> and <i>in silico</i> approaches. <i>In vitro</i>, the antioxidant potential was analyzed, and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines. <i>Caenorhabditis elegans</i> was used as a model for evaluating toxicity, and the chemical composition of the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil contained four major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%), and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of the molecules 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, the compounds following these as candidates for antioxidant and antiproliferative activities were α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, and α-pinene, highlighting <i>β</i>-myrcene. Based on ADME-Tox properties, it is feasible to use these compounds as new drug candidates. Moreover, the antibacterial activity MIC value obtained for <i>B. cereus</i> was equivalent to 2 μg/mL, and for <i>Y. enterocolitica</i>, <i>S. enteritidis</i>, and <i>S. typhimurium</i>, 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 64 and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showed low toxicity against <i>Caenorhabditis elegans</i> (from 10 to 0.078 mg·mL<sup>−1</sup>). These findings suggest that SM_EO may be a potential source of bioactive compounds, encouraging further investigation for applications in veterinary medicine, cosmetics, and sanitation. |
| format | Article |
| id | doaj-art-6b0f8b5a8622443aa462505f77d48109 |
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| publishDate | 2025-08-01 |
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| spelling | doaj-art-6b0f8b5a8622443aa462505f77d481092025-08-20T03:02:56ZengMDPI AGPlants2223-77472025-08-011415244910.3390/plants14152449Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> EvaluationRómulo Oses0Matías Ferrando1Flavia Bruna2Patricio Retamales3Myriam Navarro4Katia Fernández5Waleska Vera6María José Larrazábal7Iván Neira8Adrián Paredes9Manuel Osorio10Osvaldo Yáñez11Martina Jacobs12Jessica Bravo13Centro Regional de Investigación y Desarrollo Sustentable de Atacama (CRIDESAT), Universidad de Atacama, Av. Copayapu Nr 485, Copiapó 1530000, ChileLaboratorio de Hormonas y Biología del Cáncer, Instituto de Medicina y Biología Experimental de Cuyo (IMBECU), CONICET CCT-Mendoza UNcuyo, Mendoza CP 5500, ArgentinaLaboratorio de Hormonas y Biología del Cáncer, Instituto de Medicina y Biología Experimental de Cuyo (IMBECU), CONICET CCT-Mendoza UNcuyo, Mendoza CP 5500, ArgentinaLaboratorio de Productos Bioactivos, Facultad de Medicina, Centro de Investigación Biomédica, Universidad Diego Portales, Ejército 141, Santiago 8370007, ChileLaboratorio de Productos Bioactivos, Facultad de Medicina, Centro de Investigación Biomédica, Universidad Diego Portales, Ejército 141, Santiago 8370007, ChileLaboratorio de Productos Bioactivos, Facultad de Medicina, Centro de Investigación Biomédica, Universidad Diego Portales, Ejército 141, Santiago 8370007, ChileLaboratorio de Química de Metabolitos Bioactivos, Facultad de Farmacia, Escuela de Química y Farmacia, Universidad de Valparaíso, Avenida Gran Bretaña 1095, Valparaíso 2360102, ChileDepartamento de Ciencias de los Alimentos y Nutrición, FACSA, Universidad de Antofagasta, Angamos 601, Antofagasta 1240000, ChileDepartamento de Tecnología Médica, FACSA, Universidad de Antofagasta, Angamos 601, Antofagasta 1240000, ChileLaboratorio Química Biológica, Instituto Antofagasta and Departamento de Química, Universidad de Antofagasta, Angamos 601, Antofagasta 1240000, ChileLaboratorio de Productos Bioactivos, Facultad de Medicina, Centro de Investigación Biomédica, Universidad Diego Portales, Ejército 141, Santiago 8370007, ChileCentro de Modelación Ambiental y Dinámica de Sistemas (CEMADIS), Facultad de Ingeniería y Negocios, Universidad de Las Américas, Santiago 7500975, ChileLaboratorio de Productos Bioactivos, Facultad de Medicina, Centro de Investigación Biomédica, Universidad Diego Portales, Ejército 141, Santiago 8370007, ChileLaboratorio de Productos Bioactivos, Facultad de Medicina, Centro de Investigación Biomédica, Universidad Diego Portales, Ejército 141, Santiago 8370007, ChileChilean <i>Schinus molle</i> 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, we evaluated the pharmacological potential of <i>Schinus molle</i> seed essential oil extract (SM_EO) through <i>in vitro</i> and <i>in silico</i> approaches. <i>In vitro</i>, the antioxidant potential was analyzed, and antitumor activity was evaluated in non-tumor and human epithelial tumor cell lines. <i>Caenorhabditis elegans</i> was used as a model for evaluating toxicity, and the chemical composition of the SM_EO was analyzed using gas chromatography–mass spectrometry. The oil contained four major monoterpenes: α-phellandrene (34%), β-myrcene (23%), limonene (13%), and β-phellandrene (7%). Based on quantum mechanical calculations, the reactivity of the molecules 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, the compounds following these as candidates for antioxidant and antiproliferative activities were α-phellandrene, β-phellandrene, ρ-cymene, sabinene, caryophyllene, l-limonene, and α-pinene, highlighting <i>β</i>-myrcene. Based on ADME-Tox properties, it is feasible to use these compounds as new drug candidates. Moreover, the antibacterial activity MIC value obtained for <i>B. cereus</i> was equivalent to 2 μg/mL, and for <i>Y. enterocolitica</i>, <i>S. enteritidis</i>, and <i>S. typhimurium</i>, 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 64 and 16 ug/mL—a significant increase in BCL-2 in a dose-dependent manner—and showed low toxicity against <i>Caenorhabditis elegans</i> (from 10 to 0.078 mg·mL<sup>−1</sup>). These findings suggest that SM_EO may be a potential source of bioactive compounds, encouraging further investigation for applications in veterinary medicine, cosmetics, and sanitation.https://www.mdpi.com/2223-7747/14/15/2449essential oil<i>Schinus molle</i>antioxidant<i>Caenorhabditis elegans</i>antiproliferativetoxicity |
| spellingShingle | Rómulo Oses Matías Ferrando Flavia Bruna Patricio Retamales Myriam Navarro Katia Fernández Waleska Vera María José Larrazábal Iván Neira Adrián Paredes Manuel Osorio Osvaldo Yáñez Martina Jacobs Jessica Bravo Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation Plants essential oil <i>Schinus molle</i> antioxidant <i>Caenorhabditis elegans</i> antiproliferative toxicity |
| title | Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation |
| title_full | Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation |
| title_fullStr | Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation |
| title_full_unstemmed | Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation |
| title_short | Exploring the Bioactive Potential and Chemical Profile of <i>Schinus molle</i> Essential Oil: An Integrated <i>In Silico</i> and <i>In Vitro</i> Evaluation |
| title_sort | exploring the bioactive potential and chemical profile of i schinus molle i essential oil an integrated i in silico i and i in vitro i evaluation |
| topic | essential oil <i>Schinus molle</i> antioxidant <i>Caenorhabditis elegans</i> antiproliferative toxicity |
| url | https://www.mdpi.com/2223-7747/14/15/2449 |
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