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Keywords = ipomotaosides

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13 pages, 1346 KB  
Article
Conformational Characterization of Ipomotaosides and Their Recognition by COX-1 and 2
by Pablo R. Arantes, Liana G. Sachett, Cedric S. Graebin and Hugo Verli
Molecules 2014, 19(4), 5421-5433; https://doi.org/10.3390/molecules19045421 - 24 Apr 2014
Cited by 8 | Viewed by 6649
Abstract
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 [...] Read more.
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. Full article
(This article belongs to the Special Issue Oligosaccharides and Glyco-Conjugates)
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