An in silico study has been conducted upon (30RS,50SR)-5-[20-benzyl-50-hydroxymethyl-10,20 -isoxazolidin-30-yl]uracil through a molecular dynamics/docking approach that highlights its potential inhibitory activity upon the wild-type pseudouridine 50-monophosphate glycosidase. The crystal structure of this compound has been solved by means of X-ray single crystal diffraction and the data inferred were used to predict its crystal morphology. These data were compared with optical microscopy images and confirmed the validity of the computed models. This robust approach, already used for several other different compounds, provides a fast and reliable tool to standardize a crystallization method in order to get similar and good quality crystals. As different crystal shapes could be associated with different polymorphic forms, this method could be considered a fast and cheap screening to choose among different and coexistent polymorphic forms. Furthermore, a match with the original crystal structure of pseudouridine 50-monophosphate is provided.

A pseudouridine isoxazolidinyl nucleoside analogue structural analysis: A morphological approach

Floresta Giuseppe;Pistarà Venerando;Amata Emanuele;Marrazzo Agostino;Gentile Davide;Rescifina Antonio
;
Punzo Francesco
2018

Abstract

An in silico study has been conducted upon (30RS,50SR)-5-[20-benzyl-50-hydroxymethyl-10,20 -isoxazolidin-30-yl]uracil through a molecular dynamics/docking approach that highlights its potential inhibitory activity upon the wild-type pseudouridine 50-monophosphate glycosidase. The crystal structure of this compound has been solved by means of X-ray single crystal diffraction and the data inferred were used to predict its crystal morphology. These data were compared with optical microscopy images and confirmed the validity of the computed models. This robust approach, already used for several other different compounds, provides a fast and reliable tool to standardize a crystallization method in order to get similar and good quality crystals. As different crystal shapes could be associated with different polymorphic forms, this method could be considered a fast and cheap screening to choose among different and coexistent polymorphic forms. Furthermore, a match with the original crystal structure of pseudouridine 50-monophosphate is provided.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/20.500.11769/359477
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