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Instruments / Technical Area	Publication Details	Published	Actions
I04-Macromolecular Crystallography	Chroman-4-one derivatives targeting pteridine reductase 1 and showing anti-parasitic activity Flavio Di Pisa , Giacomo Landi , Lucia Dello Iacono , Cecilia Pozzi , Chiara Borsari , Stefania Ferrari , Matteo Santucci , Nuno Santarem , Anabela Cordeiro-Da-Silva , Carolina Moraes , Laura Alcantara , Vanessa Fontana , Lucio Freitas-Junior , Sheraz Gul , Maria Kuzikov , Birte Behrens , Ina Pöhner , Rebecca Wade , Maria Costi , Stefano Mangani Molecules 22 DOI: 10.3390/molecules22030426 Diamond Proposal Number(s): [8574] Open Access Show Abstract ▼ Abstract: Flavonoids have previously been identified as antiparasitic agents and pteridine reductase 1 (PTR1) inhibitors. Herein, we focus our attention on the chroman-4-one scaffold. Three chroman-4-one analogues (1–3) of previously published chromen-4-one derivatives were synthesized and biologically evaluated against parasitic enzymes (Trypanosoma brucei PTR1–TbPTR1 and Leishmania major–LmPTR1) and parasites (Trypanosoma brucei and Leishmania infantum). A crystal structure of TbPTR1 in complex with compound 1 and the first crystal structures of LmPTR1-flavanone complexes (compounds 1 and 3) were solved. The inhibitory activity of the chroman-4-one and chromen-4-one derivatives was explained by comparison of observed and predicted binding modes of the compounds. Compound 1 showed activity both against the targeted enzymes and the parasites with a selectivity index greater than 7 and a low toxicity. Our results provide a basis for further scaffold optimization and structure-based drug design aimed at the identification of potent anti-trypanosomatidic compounds targeting multiple PTR1 variants.	Mar 2017

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I04-Macromolecular Crystallography

Chroman-4-one derivatives targeting pteridine reductase 1 and showing anti-parasitic activity