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Title: Búsqueda de nutracéuticos para el tratamiento de la esclerosis múltiple
Author: Lafuente Hernández, María Pilar
Tutor: Sánchez Martínez, Melchor
Others: Universitat Oberta de Catalunya
Marco-Galindo, Maria-Jesús  
Keywords: chemoinformatics
multiple sclerosis
Issue Date: 1-Jan-2018
Publisher: Universitat Oberta de Catalunya
Abstract: Multiple sclerosis MS (or demyelinating myelopathy) is an autoimmune disease in which the immune system attacks the myelin sheath that insulates the axons of neurons. In this research, we have analyzed the processes involved in MS and several therapeutic targets have been identified for both nutraceuticals and small molecule drugs that are used in the MS treatment. A similarity analysis performed on the nutraceuticals related to MS has resulted in a list of molecules alike to these nutraceuticals of interest. After calculating their ADMET properties, several molecules with the adequate characteristics of druggability, bioavailability and synthetic accessibility have been selected. A cluster analysis of k-medoids has generated ten groups per nutraceutical of reference. A representative molecule of each group has been selected to execute a docking study with the targets identified for the original nutraceuticals. Additionally, all the nutraceuticals registered in the DrugBank database have been identified and a docking analysis has been performed between all these nutraceuticals and the therapeutic targets of both nutraceuticals of reference and drugs used in the treatment of MS. The coupling energies calculated have been compared with those of the original nutraceuticals or drugs.
Language: Spanish
Appears in Collections:Trabajos finales de carrera, trabajos de investigación, etc.

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