Please use this identifier to cite or link to this item:
Title: Diseño de ligandos inhibidores del proteasoma mediante técnicas computacionales
Author: Maray Mateos, Iván
Tutor: Enciso Carrasco, Marta
Others: Canovas Izquierdo, Javier Luis  
Maceira, Marc  
Keywords: virtual screening
multiple myeloma
Issue Date: 24-Jun-2020
Publisher: Universitat Oberta de Catalunya (UOC)
Abstract: Multiple Myeloma (MM) is the second most common hematologic cancer. The inclusion of proteasome inhibitors in clinical practice in 1996 was a milestone in MM treatment, improving response rates and overall survival in newly diagnosed MM and refractory or relapsed MM. However, this family of drugs exhibits some issues (parental administration, adverse effects) that restrain their use. The main purpose of this work is to search for ligands that interact with the proteasome since its structure is already know, and also that these ligands possess oral bioavailability. Interactions between the target and drugs that inhibit the proteasome were studied. A library of compounds was created, all of them with chemical features of oral drugs. Virtual screening was performed on this library of compounds in order to find molecules that bind to the proteasome. A physicochemical and pharmacokinetic portrayal of the new found compounds was made. Three compounds that bonded to the proteasome with the highest affinity in the library of 1303 molecules were selected. They were likely to be absorbed orally. These were not similar to any of the already approved drugs that inhibit the proteasome. It would be highly interesting to perform molecular docking studies in order to describe the interactions between these three compounds and the proteasome.
Language: Spanish
Appears in Collections:Trabajos finales de carrera, trabajos de investigación, etc.

Files in This Item:
File Description SizeFormat 
ivanmarayTFM0620memoria.pdfMemoria del TFM1,11 MBAdobe PDFThumbnail