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Molecules

Title:		Profile of Myracrodruon urundeuva Volatile Compounds Ease of Extraction and Biodegradability and In Silico Evaluation of Their Interactions with COX-1 and iNOS
Author(s):		Figueiredo YG; Correa EA; de Oliveira Junior AH; Mazzinghy A; Mendonca H; Lobo YJG; Garcia YM; Gouveia M; de Paula A; Augusti R; Reina L; da Silveira CH; de Lima LHF; Melo JOF;
Address:		"Departamento de Ciencias Exatas e Biologicas, Campus Sete Lagoas, Universidade Federal de Sao Joao Del-Rei, Sete Lagoas 35700-000, MG, Brazil. Campus Dona Lindu, Universidade Federal de Sao Joao Del-Rei, Divinopolis 35501-296, MG, Brazil. Empresa de Pesquisa Agropecuaria de Minas Gerais, Unidade EPAMIG ITAC, Pitangui 35650-000, MG, Brazil. Departamento de Ciencias Agrarias, Instituto Federal de Educacao, Ciencia e Tecnologia de Minas Gerais, Campus Bambui, Bambui 38900-000, MG, Brazil. Departamento de Quimica, Campus Pampulha, Universidade Federal de Minas Gerais, Belo Horizonte 35702-031, MG, Brazil. Instituto de Ciencias Naturais, Humanas e Sociais, Universidade Federal de Minas Gerais, Belo Horizonte 35702-031, MG, Brazil. Instituto de Ciencias Tecnologicas, Campus Itabira, Universidade Federal de Itajuba, Itabira 35903-087, MG, Brazil"
Journal Title:		Molecules
Year:		2022
Volume:		20220301
Issue:		5
Page Number:		-
DOI:		10.3390/molecules27051633
ISSN/ISBN:		1420-3049 (Electronic) 1420-3049 (Linking)
Abstract:		"Myracrodruon urundeuva Fr. Allem. (Anacardiaceae) is a tree popularly known as the 'aroeira-do-sertao', 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' 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"
Keywords:		*Solid Phase Microextraction Anacardiaceae aroeira biological properties cerrado chemoinformatics virtual screening;
Notes:		"MedlineFigueiredo, Yuri G Correa, Eduardo A de Oliveira Junior, Afonso H Mazzinghy, Ana C D C Mendonca, Henrique D O P Lobo, Yan J G Garcia, Yesenia M Gouveia, Marcelo A D S de Paula, Ana C C F F Augusti, Rodinei Reina, Luisa D C B da Silveira, Carlos H de Lima, Leonardo H F Melo, Julio O F eng Switzerland 2022/03/11 Molecules. 2022 Mar 1; 27(5):1633. doi: 10.3390/molecules27051633"