Current Practice in Drug Development - Management Assignment Help

Assignment Task

Task

1. Analysis and describe what makes the provided X-ray structure “xray-A.pdb” particularly significant in the understanding of inhibitor binding to COX enzymes.
2. Docking and analysis of interaction of 3 molecules (see SMILES allocation) with 2AYL (COX1) and 3PGH (COX-2). Centre: 2AYL ILE523_CB, 3PGH VAL523_CB
Medium number of evaluations 2500000 and 10 runs for each docking.
Discuss and compare the results for the different enzymes. 
 

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