News
11.02.2019High impact publications of the Polymorphism and Calorimetry Unit
Dr. Rafel Prohens, responsible for the CCiTUB's Polymorphism and Calorimetry Unit and, in some cases, Dra. Mercé Font (DRX Unit) and Mr. Rafa Barba (Polimorphism Unit), have recently published different articles in magazines with a high impact index. These articles are the result of the agreement between CCiTUB and the CIRCE company and collaborations with the "Universitat de les Illes Balears", the University of Cambridge, the University of Bradford and the Swedish pharmaceutical company Astra-Zeneca.
The publications are the following:
"Combined Virtual/Experimental Multicomponent Solid Forms Screening of Sildenafil: New Salts, Cocrystals, and Hybrid Salt–Cocrystals"
Magazine: Crystal Growth & Design
The summary of the article is:
"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"
Magazine: Chemical Communications
The summary of the article is: "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"
Magazine: ADMET & DMPK
The summary of the article is: "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"
Magazine: Crystal Growht
The summary of the article is: "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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