{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,21]],"date-time":"2026-09-21T20:14:29Z","timestamp":1790021669695,"version":"4.0.1"},"reference-count":59,"publisher":"MDPI AG","issue":"2","license":[{"start":{"date-parts":[[2026,1,17]],"date-time":"2026-01-17T00:00:00Z","timestamp":1768608000000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Colombia Cient\u00edfica","award":["Grant RC-FP44842-212-2018"],"award-info":[{"award-number":["Grant RC-FP44842-212-2018"]}]},{"DOI":"10.13039\/501100002850","name":"Fondo Nacional de Desarrollo Cient\u00edfico y Tecnol\u00f3gico","doi-asserted-by":"publisher","award":["1251871"],"award-info":[{"award-number":["1251871"]}],"id":[{"id":"10.13039\/501100002850","id-type":"DOI","asserted-by":"publisher"}]},{"name":"National Laboratory for High Performance Computing","award":["NLHPC (CCSS210001)"],"award-info":[{"award-number":["NLHPC (CCSS210001)"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>This study evaluates the chemical profile and antifungal efficacy of essential oils from Piper glabratum, Piper friedrichsthalii, and Piper cumanense against the cocoa pathogens Moniliophthora roreri and Phytophthora palmivora. Microwave-assisted hydrodistillation followed by GC-MS analysis identified 80 constituents, predominantly monoterpenes and sesquiterpenes, which exhibited significant mycelial inhibition comparable to commercial fungicides. Beyond basic characterization, a comprehensive chemoinformatic analysis was conducted to elucidate the molecular mechanisms driving this bioactivity. The computed physicochemical landscape reveals a dominant lipophilic profile (average LogP 3.4) and low polarity (TPSA 11.5 \u00c52), characteristics essential for effective fungal membrane penetration. Structural mining identified conserved benzene and cyclohexene scaffolds alongside specific 1,3-benzodioxole moieties, while Maximum Common Substructure (MCS) analysis uncovered high similarity clusters among phenylpropanoids and sesquiterpenes. These findings suggest a synergistic mode of action where conserved structural backbones and interchangeable diastereomers facilitate membrane destabilization and ion leakage. Consequently, the integrative chemoinformatic profiling elucidates the molecular basis of this efficacy, positioning these Piper essential oils not merely as empirical alternatives, but as sources of rationally defined synergistic scaffolds for next-generation sustainable fungicides.<\/jats:p>","DOI":"10.3390\/molecules31020326","type":"journal-article","created":{"date-parts":[[2026,1,19]],"date-time":"2026-01-19T09:57:02Z","timestamp":1768816622000},"page":"326","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":1,"title":["Chemical Profiling and Cheminformatic Insights into Piper Essential Oils as Sustainable Antimicrobial Agents Against Pathogens of Cocoa Crops"],"prefix":"10.3390","volume":"31","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9861-1912","authenticated-orcid":false,"given":"Diannefair","family":"Duarte","sequence":"first","affiliation":[{"name":"Facultad de Ciencias Agrarias, Universidad de Pamplona, Carretera a Bucaramanga 1 Km, Pamplona 543050, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1492-7611","authenticated-orcid":false,"given":"Marcial","family":"Fuentes-Estrada","sequence":"additional","affiliation":[{"name":"Instituci\u00f3n Educativa Otoniel Guzm\u00e1n, Secretar\u00eda de Educaci\u00f3n del Tolima, Venadillo 730580, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-3581-988X","authenticated-orcid":false,"given":"Yorladys","family":"Mart\u00ednez Aroca","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias, Ingenier\u00eda e Innovaci\u00f3n, Universidad de Ibagu\u00e9, Carrera 22 Calle 67, Ibagu\u00e9 730002, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Paloma","family":"Sendoya-Guti\u00e9rrez","sequence":"additional","affiliation":[{"name":"Facultad de Ciencias, Ingenier\u00eda e Innovaci\u00f3n, Universidad de Ibagu\u00e9, Carrera 22 Calle 67, Ibagu\u00e9 730002, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-1297-8351","authenticated-orcid":false,"given":"Manuel I.","family":"Osorio","sequence":"additional","affiliation":[{"name":"Facultad de Odontolog\u00eda, Universidad Andres Bello, Santiago 8370133, Chile"},{"name":"Facultad de Medicina, Universidad Diego Portales, Santiago 8370007, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8993-9353","authenticated-orcid":false,"given":"Osvaldo","family":"Y\u00e1\u00f1ez","sequence":"additional","affiliation":[{"name":"Centro de Modelaci\u00f3n Ambiental y Din\u00e1mica de Sistemas (CEMADIS), Facultad de Ingenier\u00eda y Negocios, Universidad de Las Am\u00e9ricas, Santiago 7500975, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5246-1368","authenticated-orcid":false,"given":"Carlos","family":"Areche","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Facultad de Ciencias, Universidad de Chile, Casilla 653, Santiago 3521000, Chile"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7052-932X","authenticated-orcid":false,"given":"Elena","family":"Stashenko","sequence":"additional","affiliation":[{"name":"Research Center of Excellence CENIVAM, CIBIMOL, Universidad Industrial de Santander, Building 45, UIS, Carrera 27, Calle 9, Bucaramanga 680002, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3312-1776","authenticated-orcid":false,"given":"Olimpo","family":"Garc\u00eda-Beltr\u00e1n","sequence":"additional","affiliation":[{"name":"Centro de Estudios e Investigaci\u00f3n en Salud y Sociedad (EISS), Universidad Bernardo O\u2019Higgins, General Gana 1702, Santiago 8370854, Chile"},{"name":"Colaboratorio de Investigaci\u00f3n en Bioeconom\u00eda Regional, Universidad de Ibagu\u00e9, Carrera 22 Calle 67, Ibagu\u00e9 730002, Colombia"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2026,1,17]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1016\/j.phrs.2009.08.008","article-title":"Theobroma cacao L., the Food of the Gods: A Scientific Approach beyond Myths and Claims","volume":"61","author":"Rusconi","year":"2010","journal-title":"Pharmacol. 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