Conformational Characterization of Ipomotaosides and Their Recognition by COX-1 and 2

The aerial parts of Ipomoea batatas are described herein to produce four new resin glycosides, designated as ipomotaosides A, B, C, and D. Ipomotaoside A was found to present inhibitory activity on both cyclooxygenases. However, the conformational elucidation of these molecules may be difficult due to their high flexibility. In this context, the current work presents a conformational characterization of ipomotaosides A–D in aqueous and nonaqueous solvents. The employed protocol includes metadynamics evaluation and unrestrained molecular dynamics simulations (MD). The obtained data provided structural models for the ipomotaosides in good agreement with previous ROESY distances measured in pyridine. Accordingly, the most abundant conformation of ipomotaoside A in solution was employed in flexible docking studies, providing a structural basis for the compound’s inhibition of COX enzymes. The so-obtained complex supports resin glycosides’ role as original scaffolds for future studies, aiming at structural optimization and development of potential new anti-inflammatory agents

The brazilian amaryllidaceae as a source of acetylcholinesterase inhibitory alkaloids

Nine Brazilian Amaryllidaceae species were studied for their alkaloid composition and acetylcholinesterase (AChE) inhibitory activity via GC–MS and a modified Ellman assay, respectively. A total of thirty-six alkaloids were identified in these plants, of which Hippeastrum papilio and H. glaucescens exhibited the highest galanthamine content and the best IC50 values against AChE. Furthermore, Hippeastrum vittatum and Rhodophiala bifida also showed notable AChE inhibitory effects. X-ray crystallographic data for four galanthamine-type compounds revealed significant differences in the orientation of the N-methyl group, which are shown to be related to AChE inhibition1514716

The Brazilian Amaryllidaceae as a source of acetylcholinesterase inhibitory alkaloids

Nine Brazilian Amaryllidaceae species were studied for their alkaloid composition and acetylcholinesterase (AChE) inhibitory activity via GC?MS and a modified Ellman assay, respectively. A total of thirty-six alkaloids were identified in these plants, of which Hippeastrum papilio and H. glaucescens exhibited the highest galanthamine content and the best IC50 values against AChE. Furthermore, Hippeastrum vittatum and Rhodophiala bifida also showed notable AChE inhibitory effects. X-ray crystallographic data for four galanthamine-type compounds revealed significant differences in the orientation of the N-methyl group, which are shown to be related to AChE inhibition.Fil: de Andrade, Jean Paulo. Universidad de Barcelona; España. Universidade Federal do Rio Grande do Sul; Brasil. Universidad del Espiritu Santo; BrasilFil: Giordani, Raquel B.. Universidade Federal do Rio Grande do Sul; BrasilFil: Torras-Claveria, Laura. Universidad de Barcelona; España. Universidad del Espiritu Santo; BrasilFil: Pigni, Natalia Belen. Universidad de Barcelona; España. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Conicet - Córdoba. Instituto de Ciencia y Tecnología de Alimentos Córdoba. Universidad Nacional de Córdoba. Facultad de Ciencias Químicas. Instituto de Ciencia y Tecnología de Alimentos Córdoba; Argentina. Universidade Federal do Rio Grande do Sul; BrasilFil: Berkov, Strahil. Universidad de Barcelona; España. AgroBioInstitute; Bulgaria. Universidad del Espiritu Santo; BrasilFil: Font-Bardia, Mercè. Universidad de Barcelona; EspañaFil: Calvet, Teresa. Universidade Estadual de Campinas; BrasilFil: Konrath, Eduardo Luis. Universidade Federal do Rio Grande do Sul; Brasil. Universidad del Espiritu Santo; BrasilFil: Bueno, Kelly. Universidade Federal do Rio Grande do Sul; BrasilFil: Sachett, Liana G.. Universidade Federal do Rio Grande do Sul; BrasilFil: Dutilh, Julie H.. Universidade Estadual de Campinas; Brasil. Universidad del Espiritu Santo; BrasilFil: de Souza Borges, Warley. Universidad del Espiritu Santo; BrasilFil: Viladomat, Francesc. Universidad de Barcelona; EspañaFil: Henriques, Amelia T.. Universidade Federal do Rio Grande do Sul; BrasilFil: Nair, Jerald J.. Universidad de Barcelona; EspañaFil: Zuanazzi, José Angelo S.. Universidade Federal do Rio Grande do Sul; BrasilFil: Bastida, Jaume. Universidad de Barcelona; Españ