Modelización molecular de los receptores de adenosina y sus ligandos en el marco de diseño de fármacos asistido por ordenador
- Gutiérrez de Terán Castañón, Hugo
- Ferran Sanz Carreras Director
Defence university: Universitat Pompeu Fabra
Fecha de defensa: 30 September 2004
- Francisco Javier Luque Garriga Chair
- Jordi Mestres Secretary
- M. Isabel Loza García Committee member
- Giovanni Baraldi Pier Committee member
- Baldomero Oliva Miguel Committee member
Type: Thesis
Abstract
The goal of the present thesis is to gain knowledge about the biochemistry and pharmacology of adenosine receptors, as well as to understand structure-activity relationships for the existing ligands for this receptors. In order to achieve this goal, we have used several techniques and methodologies from the computer-aided drug design field. Results presented in this work include: · The development of an original strategy of selection of a maximum diversity sample that adequately covers the original molecular diversity contained in a compound database · The building of the transmembrane region of a human A1 adenosine receptor model. In such a model, an agonists binding site has been located and characterized, showing agreement with experimental data. · The resulting ligand-receptor complexes have been studied with computational approaches for the prediction of ligand-binding free energies. A nice correlation with experimental results was observed