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Title: Búsqueda de fármacos para MCADD a través del uso de la informática
Author: Aramendia Yerro, Leire
Tutor: Enciso Carrasco, Marta
Others: Universitat Oberta de Catalunya
Marco-Galindo, Maria-Jesús  
Keywords: virtual screening
Issue Date: 5-Jun-2018
Publisher: Universitat Oberta de Catalunya
Abstract: MCADD, the deficiency in medium chain acyl-CoA dehydrogenase is a metabolic orphan disease of hereditary character, whose major pathogenic variation is MCADK304E. This exchange of a lysine by a glutamic acid in position 304 introduces 4 abnormal negative charges in the core of the protein, making patients with this alteration possess only an enzymatic activity of 40%, compromising the development of their metabolism. In this project, 70,000 molecules have been analyzed bioinformatically in order to find few candidates for beeing an effective drug against the disease. Based on the steric / electrostatic characteristics of the possible ligands, a list of potential candidates (hits) was drawn up, selected by virtual screening. The 100 compounds with the best score were studied in detail, choosing 20 of them (leads) to, thanks of docking algorithms, analyze their interaction with MCADK304E. In turn, their pharmacokinetic properties were evaluated using the ADME-Tox criteria, reducing the number of candidates selected to enter the intermediate stages of drug development with a guarantee up to 14. An ambitious project that combines different computer approaches for solve biological problems and that will reveal the attractiveness of the area of orphan diseases and the need to find effective drugs for the patients.
Language: Spanish
Appears in Collections:Trabajos finales de carrera, trabajos de investigación, etc.

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