Melhoramento da eficiência das simulações de dinâmica molecular a pH constante em sistemas biológicos complexos

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Bioactivities of centaurium erythraea (Gentianaceae) decoctions: antioxidant activity, enzyme inhibition and docking studies

Publication . Guedes, Laura; Reis, Pedro B. P. S.; Machuqueiro, Miguel; RESSAISSI, Asma; Pacheco, Rita; Serralheiro, Maria Luisa

Centaurium 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.

2019-10-22Artigo científico

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Fundação para a Ciência e a Tecnologia

Número da atribuição

SFRH/BD/136226/2018