eprintid: 664 rev_number: 8 eprint_status: archive userid: 2 dir: disk0/00/00/06/64 datestamp: 2022-05-11 23:55:14 lastmod: 2023-07-13 23:30:20 status_changed: 2022-05-11 23:55:14 type: article metadata_visibility: show creators_name: Beltrán-Noboa, Andrea creators_name: Proaño-Ojeda, John creators_name: Guevara, Mabel creators_name: Gallo, Blanca creators_name: Berrueta, Luis A. creators_name: Giampieri, Francesca creators_name: Perez-Castillo, Yunierkis creators_name: Battino, Maurizio creators_name: Álvarez-Suarez, José M. creators_name: Tejera, Eduardo creators_id: creators_id: creators_id: creators_id: creators_id: creators_id: francesca.giampieri@uneatlantico.es creators_id: creators_id: maurizio.battino@uneatlantico.es creators_id: creators_id: title: Metabolomic profile and computational analysis for the identification of the potential anti-inflammatory mechanisms of action of the traditional medicinal plants Ocimum basilicum and Ocimum tenuiflorum ispublished: pub subjects: uneat_bm subjects: uneat_sn divisions: uneatlantico_produccion_cientifica full_text_status: none keywords: Ocimum basilicum; Ocimum tenuiflorum; Phenolic composition; Anti-inflammatory response; Non-steroidal mechanism abstract: Ocimum basilicum and Ocimum tenuiflorum are two basil species widely used medicinally as an anti-inflammatory, antimicrobial and cardioprotective agent. This study focuses on the chemical characterization of the majoritarian compounds of both species and their anti-inflammatory potential. Up to 22 compounds such as various types of salvianolic acids, derivatives of rosmaniric acid and flavones were identified in both plants. The identified compounds were very similar between both plants and are consistent with previous finding in other studies in Portugal and Italy. Based on the identified molecules a consensus target prediction was carried out. Among the main predicted target proteins, we found a high representation of the carbonic anhydrase family (CA2, CA7 and CA12) and several key proteins from the arachidonic pathway (LOX5, PLA2, COX1 and COX2). Both pathways are well related to inflammation. The interaction between the compounds and these targets were explored through molecular docking and molecular dynamics simulation. Our results suggest that some molecules present in both plants can induce an anti-inflammatory response through a non-steroidal mechanism of action connected to the carbon dioxide metabolism. date: 2022-06 publication: Food and Chemical Toxicology volume: 164 pagerange: 113039 id_number: doi:10.1016/j.fct.2022.113039 refereed: TRUE issn: 02786915 official_url: http://doi.org/10.1016/j.fct.2022.113039 access: close language: en citation: Artículo Materias > Biomedicina Materias > Alimentación Universidad Europea del Atlántico > Investigación > Producción Científica Cerrado Inglés Ocimum basilicum and Ocimum tenuiflorum are two basil species widely used medicinally as an anti-inflammatory, antimicrobial and cardioprotective agent. This study focuses on the chemical characterization of the majoritarian compounds of both species and their anti-inflammatory potential. Up to 22 compounds such as various types of salvianolic acids, derivatives of rosmaniric acid and flavones were identified in both plants. The identified compounds were very similar between both plants and are consistent with previous finding in other studies in Portugal and Italy. Based on the identified molecules a consensus target prediction was carried out. Among the main predicted target proteins, we found a high representation of the carbonic anhydrase family (CA2, CA7 and CA12) and several key proteins from the arachidonic pathway (LOX5, PLA2, COX1 and COX2). Both pathways are well related to inflammation. The interaction between the compounds and these targets were explored through molecular docking and molecular dynamics simulation. Our results suggest that some molecules present in both plants can induce an anti-inflammatory response through a non-steroidal mechanism of action connected to the carbon dioxide metabolism. metadata Beltrán-Noboa, Andrea; Proaño-Ojeda, John; Guevara, Mabel; Gallo, Blanca; Berrueta, Luis A.; Giampieri, Francesca; Perez-Castillo, Yunierkis; Battino, Maurizio; Álvarez-Suarez, José M. y Tejera, Eduardo mail SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, SIN ESPECIFICAR, francesca.giampieri@uneatlantico.es, SIN ESPECIFICAR, maurizio.battino@uneatlantico.es, SIN ESPECIFICAR, SIN ESPECIFICAR (2022) Metabolomic profile and computational analysis for the identification of the potential anti-inflammatory mechanisms of action of the traditional medicinal plants Ocimum basilicum and Ocimum tenuiflorum. Food and Chemical Toxicology, 164. p. 113039. ISSN 02786915