{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,14]],"date-time":"2026-10-14T03:07:31Z","timestamp":1791947251942,"version":"4.3.4"},"reference-count":66,"publisher":"MDPI AG","issue":"6","license":[{"start":{"date-parts":[[2023,6,16]],"date-time":"2023-06-16T00:00:00Z","timestamp":1686873600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100003141","name":"CONACYT","doi-asserted-by":"publisher","award":["Pronaces-317580"],"award-info":[{"award-number":["Pronaces-317580"]}],"id":[{"id":"10.13039\/501100003141","id-type":"DOI","asserted-by":"publisher"}]},{"name":"VIEP-BUAP","award":["Pronaces-317580"],"award-info":[{"award-number":["Pronaces-317580"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["CIMB"],"abstract":"<jats:p>This study analyzed the chemical composition of Cymbopogon citratus essential oil from Puebla, M\u00e9xico, assessed its antioxidant activity, and evaluated in silico protein\u2013compound interactions related to central nervous system (CNS) physiology. GC\u2013MS 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\u2013Ciocalteu assays using the leaves extract show a promising antioxidant effect (EC50 = 48.5 \u00b5L EO\/mL), reducing reactive oxygen species. The bioinformatic tool SwissTargetPrediction (STP) shows 10 proteins as potential targets associated with CNS physiology. Moreover, protein\u2013protein 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 \u03b2-pinene and myrcene block M1, M2, and M4 receptors. These actions may positively affect cardiovascular activity, memory, Alzheimer\u2019s 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.<\/jats:p>","DOI":"10.3390\/cimb45060328","type":"journal-article","created":{"date-parts":[[2023,6,16]],"date-time":"2023-06-16T03:24:58Z","timestamp":1686885898000},"page":"5164-5179","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":33,"title":["Cymbopogon citratus Essential Oil: Extraction, GC\u2013MS, Phytochemical Analysis, Antioxidant Activity, and In Silico Molecular Docking for Protein Targets Related to CNS"],"prefix":"10.3390","volume":"45","author":[{"given":"Ana G.","family":"Cortes-Torres","sequence":"first","affiliation":[{"name":"Laboratorio de Elucidaci\u00f3n y S\u00edntesis en Qu\u00edmica Org\u00e1nica, ICUAP-BUAP, Puebla 72570, Mexico"},{"name":"Laboratorio de Interacci\u00f3n Bacteria-Planta, ICCM-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guiee N.","family":"L\u00f3pez-Castillo","sequence":"additional","affiliation":[{"name":"Laboratorio de Elucidaci\u00f3n y S\u00edntesis en Qu\u00edmica Org\u00e1nica, ICUAP-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Josefina L.","family":"Mar\u00edn-Torres","sequence":"additional","affiliation":[{"name":"Herbario y Jard\u00edn Bot\u00e1nico Universitario, BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Roberto","family":"Portillo-Reyes","sequence":"additional","affiliation":[{"name":"Laboratorio de Cat\u00e1lisis, FCQ-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Felix","family":"Luna","sequence":"additional","affiliation":[{"name":"Laboratorio de Neuroendocrinolog\u00eda, FCQ-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Beatriz E.","family":"Baca","sequence":"additional","affiliation":[{"name":"Laboratorio de Interacci\u00f3n Bacteria-Planta, ICCM-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8462-0984","authenticated-orcid":false,"given":"Jes\u00fas","family":"Sandoval-Ram\u00edrez","sequence":"additional","affiliation":[{"name":"Laboratorio de S\u00edntesis y Modificaci\u00f3n de Productos Naturales, FCQ-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1065-4211","authenticated-orcid":false,"given":"Alan","family":"Carrasco-Carballo","sequence":"additional","affiliation":[{"name":"Laboratorio de Elucidaci\u00f3n y S\u00edntesis en Qu\u00edmica Org\u00e1nica, ICUAP-BUAP, Puebla 72570, Mexico"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2023,6,16]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"3","DOI":"10.4103\/2231-4040.79796","article-title":"Scientific basis for the therapeutic use of Cymbopogon citratus, stapf (Lemon grass)","volume":"2","author":"Shah","year":"2011","journal-title":"J. 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