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Design and synthesis of fungical transglycosidase inhibitors

AuthorsGomollón-Bel, Fernando CSIC ORCID; Marca, Eduardo CSIC; Hurtado-Guerrero, Ramón; Delso, J. Ignacio; Tejero, Tomás CSIC ORCID; Merino, Pedro CSIC ORCID
Issue Date2013
Citation15th JCF-Frühjahrssymposium (2013)
AbstractTransglycosydases are a group of key enzymes in preserving the structure of the cell-wall in most fungi. Therefore, the study of their active site and preparation of inhibitors could lead to the obtention of powerful fungicides which could be active against infectious organisms such as Aspergillus fumigatus or Candida albicans. We were able to study the x-ray crystalline structure of Gas2, a membrane bound enzyme from Saccharomices cerevisae, a fungus that is usually studied in Biochemistry because of its genetical and structural analogies to pathogens like A. fumigatus and C. albicans. Knowing the active site and the optimal substrate for the enzyme, molecular docking studies were carried out to design the target molecules to be synthesized. We have optimized a purification method of β(1,3)-oligosaccharides from commercially available glucans and we have studied the synthesis of cyclic six membered nitrones that can be functionalized with hydrophobic substituents (R) which will be able to fit in a lipophilic cavity close to Gas2 active site. Nowadays, new docking, molecular dynamics and inhibition studies are being carried out to determine the activity as fungicides of the prepared compounds.
DescriptionTrabajo presentado al 15th JCF Frühjahrssymposium (Congreso de Jóvenes Investigadores de la Sociedad Alemana de Química) celebrado en Berlín (Alemania) del 6 al 9 de marzo de 2013.
Appears in Collections:(ISQCH) Comunicaciones congresos

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