Antonia Tavares Do Amaral

• 22nd European symposium on Quantitative Structure-Activity Relationships, AR.EXT
• 21st European symposium on Quantitative Structure-Activity Relationship where molecular simulations meet drug discovery, AR.EXT
• 20th EuroQSAR symposium, entitled understanding chemical-biological interactions,, AR.EXT

(Only some records are available in English at this moment)

• Abstract

  Over decades, drug discovery has changed from non-systematic methods, based on serendipitous findings, to modern methodological strategies using different rational drug design approaches, which include Ligand Based Drug Design (LBDD) and Structure Based Drug Design (SBDD) approaches. One major example of this latter strategy is Virtual Screening (VS) of potential bioactive compounds (li...

  Virtual screening search for inhibitors of human ecto-5'-nucleotidase and of Mycobacterium tuberculosis thiorredoxin reductase: models generation and experimental validation, BP.DD

• Abstract

  Discovery of bioactive compounds, initially, was done by trial and error, usually, through randomly tests of different natural products against various diseases. Nowadays, the design of bioactive compounds is based on the structure knowledge of the ligand (Ligand Based Drug Design - LBDD) and/or of the biological target (structure based drug design - SBDD, that includes Virtual Screenin...

  Rational search for inhibitors of Dengue and Foot-and-Mouth Disease proteases, BP.DD

• Abstract

  Abstract: Xylella fastidiosa is a bacterial pathogen causing various diseases in plants such as citrus variegated chlorosis (CVC). In the xylem of the plants, this bacterium blocks the passage of the sap, leaving the fruits hard and small, ffecting their trade. The Ohr (Organic hydroperoxide Resistance) is a unique bacterial protein that promotes resistance against oxidative stress prom...

  Molecular modelling studies of Ohr from Xylella fastidiosa in its "open" conformation and selection of inhibitors by virtual screening procedures, BP.IC

(Only some records are available in English at this moment)

• Abstract

  Ecto-5'-nucleotidase (ecto-5'NT, CD73) is a Zn2+-binding glycosylphosphatidylinositol (GPI)-anchored homodimeric enzyme, which hydrolyses AMP to adenosine, acting as a major control point for the extracellular provision of this signalling molecule. Human ecto-5'NT has been found to be expressed by several types of tumour cells, triggering immunosuppressive pathways in the tumour microen...

  Use of molecular dynamics (MD) simulations to study human ecto-5'-nucleotidase (ecto-5'NT, CD73) flexibility and Trapp (transient pockets in proteins) for protein binding site dynamics analyses, BE.EP.DD

• Abstract

  In order to seek novel NS2B/NS3 protease inhibitors and following the original PhD proposal, during the last year a VS protocols, composed of a sequence of different filters (pharmacophore, physical-chemical, similarity analyses, docking and visual inspection), were generated and were further applied to the ZINC database (~23x106 structures, release 12/2011). This VS model selected 47 (...

  Use of MD simulations to improve DENV NS2B/NS3 protease pharmacophore models, considering protease conformational flexibility, and to validate different serotype proteases homology models, BE.EP.DD