Guedes, LauraReis, Pedro B. P. S.Machuqueiro, MiguelRESSAISSI, AsmaPacheco, RitaSerralheiro, Maria Luisa2020-03-242020-03-242019-10-22GUEDES, Laura; [et al] – Bioactivities of centaurium erythraea (Gentianaceae) decoctions: antioxidant activity, enzyme inhibition and docking studies. Molecules. ISSN 1420-3049. Vol. 24, N.º 20 (2019), pp. 1-181420-3049http://hdl.handle.net/10400.21/11320Centaurium erythraea is recommended for the treatment of gastrointestinal disorders and to reduce hypercholesterolemia in ethno-medicinal practice. To perform a top-down study that could give some insight into the molecular basis of these bioactivities, decoctions from C. erythraea leaves were prepared and the compounds were identified by liquid chromatography-high resolution tandemmassspectrometry(LC–MS/MS).Secoiridoidsglycosides,likegentiopicrosideandsweroside, and several xanthones, such as di-hydroxy-dimethoxyxanthone, were identified. Following some of the bioactivities previously ascribed to C. erythraea, we have studied its antioxidant capacity and the ability to inhibit acetylcholinesterase (AChE) and 3-hydroxy-3-methylglutaryl coenzyme A reductase (HMGR). Significant antioxidant activities were observed, following three assays: free radical 2,2-diphenyl-1-picrylhydrazyl (DPPH) reduction; lipoperoxidation; and NO radical scavengingcapacity. TheAChEandHMGRinhibitoryactivitiesforthedecoctionwerealsomeasured (56% at 500 µg/mL and 48% at 10 µg/mL, respectively). Molecular docking studies indicated that xanthones are better AChE inhibitors than gentiopicroside, while this compound exhibits a better shape complementarity with the HMGR active site than xanthones. To the extent of our knowledge, thisisthefirstreportonAChEandHMGRactivitiesbyC.erythraeadecoctions,inatop-downanalysis, complemented with in silico molecular docking, which aims to understand, at the molecular level, some of the biological effects ascribed to infusions from this plant.engCentaurium erythraeaAcetylcholinesteraseHMG-CoA reductaseGentiopicrosideXanthonesDocking studiesjournal article10.3390/molecules24203795