CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR
The compound verboccidentafuran (1) was identified from the essential oil of the leaves of Baccharis punctulata DC. (Asteraceae) specimens for the first time in Brazil. The variation of this compound found in male and female specimens may be associated to the existence of more than one type of chemo...
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Sociedade Brasileira de Química
2025-01-01
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| Series: | Química Nova |
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| author | Jociani Ascari Murilo S. de Oliveira André L. Rüdiger Elaine Elisabetsky Domingos S. Nunes Jorge Iulek Dilamara R. Scharf Gustavo Heiden |
| author_facet | Jociani Ascari Murilo S. de Oliveira André L. Rüdiger Elaine Elisabetsky Domingos S. Nunes Jorge Iulek Dilamara R. Scharf Gustavo Heiden |
| author_sort | Jociani Ascari |
| collection | DOAJ |
| description | The compound verboccidentafuran (1) was identified from the essential oil of the leaves of Baccharis punctulata DC. (Asteraceae) specimens for the first time in Brazil. The variation of this compound found in male and female specimens may be associated to the existence of more than one type of chemotype, influenced by geographic variation, climatic conditions, stage of the vegetative cycle, genetic and ecological factors. The furanocadinan-type sesquiterpenes verboccidentafuran (1) and curzerene (2) have molecular descriptors with high similarities. Compound 2, found in Eugenia uniflora L. (Myrtaceae) and species of the genus Smyrnium L. (Apiaceae), is active to control seizures induced by pentylenetetrazole, what suggests a possible binding to the benzodiazepine-site of the GABAA (gamma-aminobutyric acid type A) receptor. Considering the occurrence and availability of 1 in the species B. punctulata and its structural similarity to compound 2, docking calculations were performed for the interaction of both compounds with the human a1-ß2-y2 GABAA receptor. The results suggest that both compounds 1 and 2 must have affinity for the cavity at a1-y2 interface and support the development of pharmacological research on the compound verboccidentafuran 1 as a drug candidate for modulating the GABA/benzodiazepine complex in the central nervous system. |
| format | Article |
| id | doaj-art-c043fc4f524b441b997e6edd039035e0 |
| institution | Kabale University |
| issn | 1678-7064 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Sociedade Brasileira de Química |
| record_format | Article |
| series | Química Nova |
| spelling | doaj-art-c043fc4f524b441b997e6edd039035e02025-01-21T07:39:10ZengSociedade Brasileira de QuímicaQuímica Nova1678-70642025-01-0148210.21577/0100-4042.20250079CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTORJociani Ascarihttps://orcid.org/0000-0002-7928-9921Murilo S. de OliveiraAndré L. Rüdigerhttps://orcid.org/0000-0001-5560-562XElaine ElisabetskyDomingos S. NunesJorge IulekDilamara R. ScharfGustavo HeidenThe compound verboccidentafuran (1) was identified from the essential oil of the leaves of Baccharis punctulata DC. (Asteraceae) specimens for the first time in Brazil. The variation of this compound found in male and female specimens may be associated to the existence of more than one type of chemotype, influenced by geographic variation, climatic conditions, stage of the vegetative cycle, genetic and ecological factors. The furanocadinan-type sesquiterpenes verboccidentafuran (1) and curzerene (2) have molecular descriptors with high similarities. Compound 2, found in Eugenia uniflora L. (Myrtaceae) and species of the genus Smyrnium L. (Apiaceae), is active to control seizures induced by pentylenetetrazole, what suggests a possible binding to the benzodiazepine-site of the GABAA (gamma-aminobutyric acid type A) receptor. Considering the occurrence and availability of 1 in the species B. punctulata and its structural similarity to compound 2, docking calculations were performed for the interaction of both compounds with the human a1-ß2-y2 GABAA receptor. The results suggest that both compounds 1 and 2 must have affinity for the cavity at a1-y2 interface and support the development of pharmacological research on the compound verboccidentafuran 1 as a drug candidate for modulating the GABA/benzodiazepine complex in the central nervous system.http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000200218&lng=en&tlng=enBaccharis punctulatachemotypeverboccidentafurancurzerenebenzodiazepine receptor |
| spellingShingle | Jociani Ascari Murilo S. de Oliveira André L. Rüdiger Elaine Elisabetsky Domingos S. Nunes Jorge Iulek Dilamara R. Scharf Gustavo Heiden CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR Química Nova Baccharis punctulata chemotype verboccidentafuran curzerene benzodiazepine receptor |
| title | CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR |
| title_full | CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR |
| title_fullStr | CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR |
| title_full_unstemmed | CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR |
| title_short | CHEMOTYPE VERBOCCIDENTAFURAN IN Baccharis punctulata (Asteraceae): FURANIC SESQUITERPENES CORRELATION AND MOLECULAR DOCKING INTO THE BENZODIAZEPINE RECEPTOR |
| title_sort | chemotype verboccidentafuran in baccharis punctulata asteraceae furanic sesquiterpenes correlation and molecular docking into the benzodiazepine receptor |
| topic | Baccharis punctulata chemotype verboccidentafuran curzerene benzodiazepine receptor |
| url | http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422025000200218&lng=en&tlng=en |
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