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Structural mapping of the receptor (protein, P) active site

Research. Rational Drug Design: A process for drug design which bases the design of the drug upon the structure of its protein target. Structural mapping of the receptor (protein, P) active site Identification of ligands (L) of complementary shape and appropriate functionality

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Structural mapping of the receptor (protein, P) active site

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  1. Research Rational Drug Design: A process for drug design which bases the design of the drug upon the structure of its protein target. • Structural mapping of the receptor (protein, P) active site • Identification of ligands (L) of complementary shape and appropriate functionality • Docking of the ligand to the receptor site - predicting a range of PL complexes with different DGPL values 4. Scoring i.e. ranking DGPL and correlating with experimentally determined properties such as IC50 values

  2. Protein • FW: 35389.2 Da • 3 ligands: • 2 PO4 • STI-571 • 313 AA in two segments • 108 and 189 AA long

  3. Theory

  4. Results

  5. four criteria to conclude that integrase is theinhibitor target: 1. found to be active against recombinant integrase. 2. infected cells treated with the drug must show an accumulation of 2-LTR circles, resulting from the accumulation of viral cDNA and decreased HIV integration into host 3. integrase mutations must be found in drug-resistant viruses 4, the drug should be inactive in biochemical assays against recombinantintegrases bearing the mutations identified in the drug-resistant viruses DKAs DCQ acids; DCT acids PDP SQL Quinolone derived

  6. Tyrosine kinase inhibition: Ligand binding and conformational change in c-Kit and c-Abl

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