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Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS
This study analyzed the chemical composition of Cymbopogon citratus essential oil from Puebla, México, assessed its antioxidant activity, and evaluated in silico protein–compound interactions related to central nervous system (CNS) physiology. GC–MS analysis identified myrcene (8.76%), Z-geranial (2...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2023
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10297282/ https://www.ncbi.nlm.nih.gov/pubmed/37367077 http://dx.doi.org/10.3390/cimb45060328 |
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author | Cortes-Torres, Ana G. López-Castillo, Guiee N. Marín-Torres, Josefina L. Portillo-Reyes, Roberto Luna, Felix Baca, Beatriz E. Sandoval-Ramírez, Jesús Carrasco-Carballo, Alan |
author_facet | Cortes-Torres, Ana G. López-Castillo, Guiee N. Marín-Torres, Josefina L. Portillo-Reyes, Roberto Luna, Felix Baca, Beatriz E. Sandoval-Ramírez, Jesús Carrasco-Carballo, Alan |
author_sort | Cortes-Torres, Ana G. |
collection | PubMed |
description | This study analyzed the chemical composition of Cymbopogon citratus essential oil from Puebla, México, assessed its antioxidant activity, and evaluated in silico protein–compound interactions related to central nervous system (CNS) physiology. GC–MS analysis identified myrcene (8.76%), Z-geranial (27.58%), and E-geranial (38.62%) as the main components, with 45 other compounds present, which depends on the region and growing conditions. DPPH and Folin–Ciocalteu assays using the leaves extract show a promising antioxidant effect (EC(50) = 48.5 µL EO/mL), reducing reactive oxygen species. The bioinformatic tool SwissTargetPrediction (STP) shows 10 proteins as potential targets associated with CNS physiology. Moreover, protein–protein interaction diagrams suggest that muscarinic and dopamine receptors are related to each other through a third party. Molecular docking reveals that Z-geranial has higher binding energy than M1 commercial blocker and blocks M2, but not M4 muscarinic acetylcholine receptors, whereas β-pinene and myrcene block M1, M2, and M4 receptors. These actions may positively affect cardiovascular activity, memory, Alzheimer’s disease, and schizophrenia. This study highlights the significance of understanding natural product interactions with physiological systems to uncover potential therapeutic agents and advanced knowledge on their benefits for human health. |
format | Online Article Text |
id | pubmed-10297282 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2023 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-102972822023-06-28 Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS Cortes-Torres, Ana G. López-Castillo, Guiee N. Marín-Torres, Josefina L. Portillo-Reyes, Roberto Luna, Felix Baca, Beatriz E. Sandoval-Ramírez, Jesús Carrasco-Carballo, Alan Curr Issues Mol Biol Article This study analyzed the chemical composition of Cymbopogon citratus essential oil from Puebla, México, assessed its antioxidant activity, and evaluated in silico protein–compound interactions related to central nervous system (CNS) physiology. GC–MS analysis identified myrcene (8.76%), Z-geranial (27.58%), and E-geranial (38.62%) as the main components, with 45 other compounds present, which depends on the region and growing conditions. DPPH and Folin–Ciocalteu assays using the leaves extract show a promising antioxidant effect (EC(50) = 48.5 µL EO/mL), reducing reactive oxygen species. The bioinformatic tool SwissTargetPrediction (STP) shows 10 proteins as potential targets associated with CNS physiology. Moreover, protein–protein interaction diagrams suggest that muscarinic and dopamine receptors are related to each other through a third party. Molecular docking reveals that Z-geranial has higher binding energy than M1 commercial blocker and blocks M2, but not M4 muscarinic acetylcholine receptors, whereas β-pinene and myrcene block M1, M2, and M4 receptors. These actions may positively affect cardiovascular activity, memory, Alzheimer’s disease, and schizophrenia. This study highlights the significance of understanding natural product interactions with physiological systems to uncover potential therapeutic agents and advanced knowledge on their benefits for human health. MDPI 2023-06-16 /pmc/articles/PMC10297282/ /pubmed/37367077 http://dx.doi.org/10.3390/cimb45060328 Text en © 2023 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Cortes-Torres, Ana G. López-Castillo, Guiee N. Marín-Torres, Josefina L. Portillo-Reyes, Roberto Luna, Felix Baca, Beatriz E. Sandoval-Ramírez, Jesús Carrasco-Carballo, Alan Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS |
title | Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS |
title_full | Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS |
title_fullStr | Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS |
title_full_unstemmed | Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS |
title_short | Cymbopogon citratus Essential Oil: Extraction, GC–MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS |
title_sort | cymbopogon citratus essential oil: extraction, gc–ms, phytochemical analysis, antioxidant activity, and in silico molecular docking for protein targets related to cns |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10297282/ https://www.ncbi.nlm.nih.gov/pubmed/37367077 http://dx.doi.org/10.3390/cimb45060328 |
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