Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum
Introduction. Fungal genera Alternaria and Fusarium include human and plant pathogenic species. Several antifungals have been used for their control, but excessive use has contributed to resistance development in pathogens. An alternative to searching for and developing new antifungal agents is usin...
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Instituto Nacional de Salud
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ftdoajarticles:oai:doaj.org/article:4fcdc2c8f1f2427486aea870df22e70f 2023-10-09T21:49:16+02:00 Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum Sergio Andrade-Ochoa Daniela Sánchez-Aldana Luz María Rodríguez-Valdez Guadalupe Virginia Nevárez-Moorillón 2023-08-01T00:00:00Z https://doi.org/10.7705/biomedica.6883 https://doaj.org/article/4fcdc2c8f1f2427486aea870df22e70f EN ES eng spa Instituto Nacional de Salud https://revistabiomedica.org/index.php/biomedica/article/view/6883 https://doaj.org/toc/0120-4157 0120-4157 doi:10.7705/biomedica.6883 https://doaj.org/article/4fcdc2c8f1f2427486aea870df22e70f Biomédica: revista del Instituto Nacional de Salud, Vol 43, Iss Sp. 1, Pp 156-169 (2023) fusarium alternaria aceites volátiles relación estructura-actividad cuantitativa Medicine R Arctic medicine. Tropical medicine RC955-962 article 2023 ftdoajarticles https://doi.org/10.7705/biomedica.6883 2023-09-24T00:42:21Z Introduction. Fungal genera Alternaria and Fusarium include human and plant pathogenic species. Several antifungals have been used for their control, but excessive use has contributed to resistance development in pathogens. An alternative to searching for and developing new antifungal agents is using essential oils and their main components, which have biological activities of interest in medicine and food production. Objective. To evaluate in vitro and in silico the antifungal activities of terpenoids against Alternaria alternata and Fusarium oxysporum. Materials and methods. The minimum inhibitory concentration and minimum fungicidal concentration values of 27 constituents of essential oils used against Alternaria alternata and Fusarium oxysporum were evaluated in vitro. In addition, using genetic algorithms, quantitative models of the structure-activity relationship were used to identify the structural and physicochemical properties related to antifungal activity. Results. The evaluated compounds proved to be effective antifungals. Thymol was the most active with a minimum inhibitory concentration of 91.6 ± 28.8 μg/ml for A. alternata and F. oxysporum. Quantitative structure-activity relationship models revealed the octanolwater cleavage ratio as the molecular property, and the phenols as the main functional group contributing to antifungal activity. Conclusion. Terpenoids exhibit relevant antifungal activities that should be incorporated into the study of medicinal chemistry. Inclusion of in silico assays in the in vitro evaluation is a valuable tool in the search for and rational design of terpene derivatives as new potential antifungal agents. Article in Journal/Newspaper Arctic Directory of Open Access Journals: DOAJ Articles Arctic Biomédica 43 Sp. 1 156 169 |
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Open Polar |
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Directory of Open Access Journals: DOAJ Articles |
op_collection_id |
ftdoajarticles |
language |
English Spanish |
topic |
fusarium alternaria aceites volátiles relación estructura-actividad cuantitativa Medicine R Arctic medicine. Tropical medicine RC955-962 |
spellingShingle |
fusarium alternaria aceites volátiles relación estructura-actividad cuantitativa Medicine R Arctic medicine. Tropical medicine RC955-962 Sergio Andrade-Ochoa Daniela Sánchez-Aldana Luz María Rodríguez-Valdez Guadalupe Virginia Nevárez-Moorillón Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum |
topic_facet |
fusarium alternaria aceites volátiles relación estructura-actividad cuantitativa Medicine R Arctic medicine. Tropical medicine RC955-962 |
description |
Introduction. Fungal genera Alternaria and Fusarium include human and plant pathogenic species. Several antifungals have been used for their control, but excessive use has contributed to resistance development in pathogens. An alternative to searching for and developing new antifungal agents is using essential oils and their main components, which have biological activities of interest in medicine and food production. Objective. To evaluate in vitro and in silico the antifungal activities of terpenoids against Alternaria alternata and Fusarium oxysporum. Materials and methods. The minimum inhibitory concentration and minimum fungicidal concentration values of 27 constituents of essential oils used against Alternaria alternata and Fusarium oxysporum were evaluated in vitro. In addition, using genetic algorithms, quantitative models of the structure-activity relationship were used to identify the structural and physicochemical properties related to antifungal activity. Results. The evaluated compounds proved to be effective antifungals. Thymol was the most active with a minimum inhibitory concentration of 91.6 ± 28.8 μg/ml for A. alternata and F. oxysporum. Quantitative structure-activity relationship models revealed the octanolwater cleavage ratio as the molecular property, and the phenols as the main functional group contributing to antifungal activity. Conclusion. Terpenoids exhibit relevant antifungal activities that should be incorporated into the study of medicinal chemistry. Inclusion of in silico assays in the in vitro evaluation is a valuable tool in the search for and rational design of terpene derivatives as new potential antifungal agents. |
format |
Article in Journal/Newspaper |
author |
Sergio Andrade-Ochoa Daniela Sánchez-Aldana Luz María Rodríguez-Valdez Guadalupe Virginia Nevárez-Moorillón |
author_facet |
Sergio Andrade-Ochoa Daniela Sánchez-Aldana Luz María Rodríguez-Valdez Guadalupe Virginia Nevárez-Moorillón |
author_sort |
Sergio Andrade-Ochoa |
title |
Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum |
title_short |
Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum |
title_full |
Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum |
title_fullStr |
Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum |
title_full_unstemmed |
Evaluación in vitro y QSAR (Quantitative and Structure-Activity Relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a Alternaria alternata y Fusarium oxysporum |
title_sort |
evaluación in vitro y qsar (quantitative and structure-activity relationship) de la actividad antifúngica de terpenoides obtenidos de aceites esenciales frente a alternaria alternata y fusarium oxysporum |
publisher |
Instituto Nacional de Salud |
publishDate |
2023 |
url |
https://doi.org/10.7705/biomedica.6883 https://doaj.org/article/4fcdc2c8f1f2427486aea870df22e70f |
geographic |
Arctic |
geographic_facet |
Arctic |
genre |
Arctic |
genre_facet |
Arctic |
op_source |
Biomédica: revista del Instituto Nacional de Salud, Vol 43, Iss Sp. 1, Pp 156-169 (2023) |
op_relation |
https://revistabiomedica.org/index.php/biomedica/article/view/6883 https://doaj.org/toc/0120-4157 0120-4157 doi:10.7705/biomedica.6883 https://doaj.org/article/4fcdc2c8f1f2427486aea870df22e70f |
op_doi |
https://doi.org/10.7705/biomedica.6883 |
container_title |
Biomédica |
container_volume |
43 |
container_issue |
Sp. 1 |
container_start_page |
156 |
op_container_end_page |
169 |
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1779312289648738304 |