Noticias
11.02.2019Publicaciones de alto impacto de la Unidad de Polimorfismo y Calorimetría
El Dr. Rafael Prohens, responsable de la Unidad de Polimorfismo y Calorimetría de los CCiTUB así como la Dra. Mercé Font (DRX) i el Sr. Rafa Barba (Polimorfisme), han publicado en los últimos meses diferentes artículos en revistas de alto índice de impacto. Remarcar que estos artículos son fruto del convenio entre CCiTUB y la empresa CIRCE y de colaboraciones con la Universidad de las Islas Baleares, la University of Cambridge , la University of Bradford y la empresa farmacéutica sueca Astra-Zeneca.
Les publicacions són les següents:
"Combined Virtual/Experimental Multicomponent Solid Forms Screening of Sildenafil: New Salts, Cocrystals, and Hybrid Salt–Cocrystals"
Revista: Crystal Growth & Design
El resum de l'article és el següent:
"New multicomponent solid forms of sildenafil have been discovered by means of a combined virtual/experimental cocrystal screening. Coformer selection of candidates was conducted based on an in silico screening method from a database of more than 2000 organic compounds, and the intensive experimental screen produced 23 new solid forms. Since the 12 coformers chosen have a combination of phenol and carboxylic acid groups, a variety of cocrystals, salts, and hybrid salt−cocrystals were discovered and characterized".
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"H-Bonded anion–anioncomplexes in fentanyl citrate polymorphs and solvates"
Revista: Chemical Communications
El resum de l'article és el següent: "Herein we report the experimental observation (X-ray characterization) of two different binding modes in H-bonded anion–anion complexes (anion = citrate) in N-(1-(2-phenylethyl)-4-piperidinylium)-N-phenyl-propanamide-citrate (fentanyl citrate). High level DFT calculations indicate that both types of anion–anion complexes (one with two and the other with four H-bonds) are thermodynamically unstable but kinetically stable with respect to the isolated anions with activation barriers as high as 14 kcal mol−1".
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"Computational screens can speed up the discovery of pharmaceutical cocrystals"
Revista: ADMET & DMPK
El resum de l'article és el següent: "The calculation of Surface Site Interaction Points for cocrystal computational screens in combination with efficient experimental cocrystallization techniques has been applied successfully to several drug compounds. The basics of this combined approach are briefly reviewed in this communication".
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"Derisking Development by a Cocrystallization Screen of a Novel Selective Inhaled JAK-STAT inhibitor"
Revista: Crystal Growht
El resum de l'article és el següent: "The discovery and detailed characterization of several new solid forms of a novel selective inhaled JAK-STAT inhibitor are described. Using a holistic cocrystallization screen approach to explore its formulation landscape, we decrease the risk of future potential development failures due to a nonoptimal pharmacokinetic lung profile or undesired lung effects in humans.".
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