{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,5]],"date-time":"2026-08-05T01:40:11Z","timestamp":1785894011567,"version":"3.56.0"},"reference-count":75,"publisher":"MDPI AG","issue":"5","license":[{"start":{"date-parts":[[2022,3,1]],"date-time":"2022-03-01T00:00:00Z","timestamp":1646092800000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["Molecules"],"abstract":"<jats:p>Myracrodruon urundeuva Fr. Allem. (Anacardiaceae) is a tree popularly known as the \u201caroeira-do-sert\u00e3o\u201d, native to the caatinga and cerrado biomes, with a natural dispersion ranging from the Northeast, Midwest, to Southeast Brazil. Its wood is highly valued and overexploited, due to its characteristics such as durability and resistance to decaying. The diversity of chemical constituents in aroeira seed has shown biological properties against microorganisms and helminths. As such, this work aimed to identify the profile of volatile compounds present in aroeira seeds. Headspace solid phase microextraction was employed (HS-SPME) using semi-polar polydimethylsiloxane-divinylbenzene fiber (PDMS\/DVB) for the extraction of VOCs. 22 volatile organic compounds were identified: nine monoterpenes and eight sesquiterpenes, in addition to six compounds belonging to different chemical classes such as fatty acids, terpenoids, salicylates and others. Those that stood out were p-mentha-1,4, 4(8)-diene, 3-carene (found in all samples), caryophyllene and cis-geranylacetone. A virtual docking analysis suggested that around 65% of the VOCs molar content from the aroeiras seeds present moderate a strong ability to bind to cyclooxygenase I (COX-I) active site, oxide nitric synthase (iNOS) active site (iNOSas) or to iNOS cofactor site (iNOScs), corroborating an anti-inflamatory potential. A pharmacophoric descriptor analysis allowed to infer the more determinant characteristics of these compounds\u2019 conferring affinity to each site. Taken together, our results illustrate the high applicability for the integrated use of SPME, in silico virtual screening and chemoinformatics tools at the profiling of the biotechnological and pharmaceutical potential of natural sources.<\/jats:p>","DOI":"10.3390\/molecules27051633","type":"journal-article","created":{"date-parts":[[2022,3,1]],"date-time":"2022-03-01T21:25:14Z","timestamp":1646169914000},"page":"1633","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["Profile of Myracrodruon urundeuva Volatile Compounds Ease of Extraction and Biodegradability and In Silico Evaluation of Their Interactions with COX-1 and iNOS"],"prefix":"10.3390","volume":"27","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4468-8233","authenticated-orcid":false,"given":"Yuri G.","family":"Figueiredo","sequence":"first","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-1578-3362","authenticated-orcid":false,"given":"Eduardo A.","family":"Corr\u00eaa","sequence":"additional","affiliation":[{"name":"Campus Dona Lindu, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Divin\u00f3polis 35501-296, MG, Brazil"},{"name":"Empresa de Pesquisa Agropecu\u00e1ria de Minas Gerais, Unidade EPAMIG ITAC, Pitangui 35650-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-8502-6151","authenticated-orcid":false,"given":"Afonso H.","family":"de Oliveira Junior","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana C. d. C.","family":"Mazzinghy","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Henrique d. O. P.","family":"Mendon\u00e7a","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yan J. G.","family":"Lobo","sequence":"additional","affiliation":[{"name":"Campus Dona Lindu, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Divin\u00f3polis 35501-296, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Yesenia M.","family":"Garc\u00eda","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Marcelo A. d. S.","family":"Gouv\u00eaia","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Agr\u00e1rias, Instituto Federal de Educa\u00e7\u00e3o, Ci\u00eancia e Tecnologia de Minas Gerais, Campus Bambu\u00ed, Bambu\u00ed 38900-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ana C. C. F. F.","family":"de Paula","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Agr\u00e1rias, Instituto Federal de Educa\u00e7\u00e3o, Ci\u00eancia e Tecnologia de Minas Gerais, Campus Bambu\u00ed, Bambu\u00ed 38900-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-9448-9518","authenticated-orcid":false,"given":"Rodinei","family":"Augusti","sequence":"additional","affiliation":[{"name":"Departamento de Qu\u00edmica, Campus Pampulha, Universidade Federal de Minas Gerais, Belo Horizonte 35702-031, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-5900-3116","authenticated-orcid":false,"given":"Luisa D. C. B.","family":"Reina","sequence":"additional","affiliation":[{"name":"Instituto de Ci\u00eancias Naturais, Humanas e Sociais, Universidade Federal de Minas Gerais, Belo Horizonte 35702-031, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6979-8469","authenticated-orcid":false,"given":"Carlos H.","family":"da Silveira","sequence":"additional","affiliation":[{"name":"Instituto de Ci\u00eancias Tecnol\u00f3gicas, Campus Itabira, Universidade Federal de Itajub\u00e1, Itabira 35903-087, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4346-9880","authenticated-orcid":false,"given":"Leonardo H. F.","family":"de Lima","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-7483-0942","authenticated-orcid":false,"given":"J\u00falio O. F.","family":"Melo","sequence":"additional","affiliation":[{"name":"Departamento de Ci\u00eancias Exatas e Biol\u00f3gicas, Campus Sete Lagoas, Universidade Federal de S\u00e3o Jo\u00e3o Del-Rei, Sete Lagoas 35700-000, MG, Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"1968","published-online":{"date-parts":[[2022,3,1]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"233","DOI":"10.1590\/S0100-67622008000200006","article-title":"Aspectos ecol\u00f3gicos da aroeira (Myracrodruon urundeuva Allem\u00e3o-Anacardiaceae): Fenologia e germina\u00e7\u00e3o de sementes","volume":"32","author":"Nunes","year":"2008","journal-title":"Rev. \u00c1rvore Vi\u00e7osa"},{"key":"ref_2","first-page":"110","article-title":"Morfologia de sementes, de pl\u00e2ntulas e de plantas jovens de aroeira (Myracrodruon urundeuva Allem\u00e3o)","volume":"8","author":"Feliciano","year":"2008","journal-title":"Rev. Biol. 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