Computer-Aided Drug Design applied to marine drug discovery = Disseny de fàrmacs assistit per ordinador aplicat a la cerca de possibles fàrmacs marins

• Main Author: Llorach Parés, Laura
• Other Authors: Ávila Escartín, Conxita, Sánchez Martínez, Melchor, Universitat de Barcelona. Departament de Biologia Evolutiva, Ecologia i Ciències Ambientals
• Format: Doctoral or Postdoctoral Thesis
• Language: English
• Published: Universitat de Barcelona 2019
• Subjects: Bioinformàtica; Medicaments; Ecologia marina; Bioinformatics; Drugs; Marine ecology; Antarc*; Antarctica
• Online Access: http://hdl.handle.net/2445/148102; http://hdl.handle.net/10803/668298

[eng] The potential of natural products in general, and marine natural products in particular, as pharmacological entities has been widely demonstrated in recent years. Marine benthic ecosystems contain an extraordinary range of diverse organisms that possess bioactive natural compounds, which are commonly used as defensive or protective chemical mechanisms. These effective defensive strategies are based on secondary metabolites that are crucial for the species survival. The pharmacological properties of these unique chemical compounds constitute an interesting and emerging hot research line, based upon exploiting them for the development of new drugs. The evolution, biodiversity, and specific environmental conditions found in marine ecosystems, such as Antarctica and the Mediterranean Sea, make them an amazing source of potential therapeutic agents. Interestingly, some of these natural products are capable to modulate protein functions in pathogenesis-related pathways. The process of discovery and development of new drugs, for instance small molecules, with the aforementioned capacity to modulate protein functions, is a tedious procedure that requires economic resources and time. To reduce these drawbacks, computer-aided drug design (CADD) has emerged as one of the most effective methods. A rapid exploration of the chemical space can be done with computational methods, and they are very interesting and useful complementary approaches to experimental methods. CADD techniques can be applied in different steps of the drug discovery pipeline, and also, can cover several phases of this pipeline. To that end, several objectives have been set and reached in this thesis: 1. To find possible therapeutic activities and to establish the capability to modulate protein functions in pathogenesis-related pathways from marine molecules by using different CADD tools and techniques: I. Improve the drug discovery pipeline by the elucidation of the possible therapeutic potential of a set of marine molecules against a list of ...