Download A practical guide to rational drug design by Sun Hongmao PDF

By Sun Hongmao

ISBN-10: 0081001053

ISBN-13: 9780081001059

This e-book won't be an exhaustive survey masking all facets of rational drug layout. as a substitute, it's going to supply serious knowledge via real-world examples. suitable case stories can be awarded and analyzed to demonstrate the next: find out how to optimize a lead compound even if one has excessive or low degrees of structural info; how you can derive hits from rivals' energetic compounds or from  Read more...

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Nat Rev Drug Discov 2014, 13, 105. 34. ; Ghosh, G. Mol Cell 2004, 15, 661. 35. ; Nukina, N. Mol Cell Biol 2008, 28, 3663. 36. De Bondt, H. ; Jones, H. ; Morgan, D. ; Kim, S. H. Nature 1993, 363, 595. 37. ; Pandalaneni, S. ; Walkinshaw, M. ; Fischer, P. M. Chem Biol 2006, 13, 201. 38. ; Morris, M. ; Cavadore, J. ; Divita, G. Biochemistry 1997, 36, 4995. 39. ; Bornmann, W. ; Veach, D. ; Miller, W. ; Kuriyan, J. Cancer Res 2002, 62, 4236. 40. Seeliger, M. ; Henderson, M. ; Kuriyan, J. Structure 2007, 15, 299.

27. 28), lipophilic substituents, such as ethyl, isopropyl, cyclopropyl, and t-butyl, are preferred, but at R2 or R3 position, a hydroxyl group is beneficial. 29). 28 The design ideas aiming at better electrostatic complementarity for ethamivan improve the potency by 14,000 fold, as determined by isothermal titration calorimetry. 29 Alignment of ethamivan (Protein Data Bank [PDB] ID: 2XDL), colored in magenta, and Radicicol (PDB ID: 4EGK), colored in light gray, at the adenosine-5'triphosphate (ATP) binding site of human heat shock protein 90 (Hsp90).

For example, adding a benzyl group (HA = 7) requires a 30-fold increase in binding affinity to maintain the same LE. In lead optimization, sacrificing LE is typically a step in the wrong direction. Taking the DYRK1A case discussed in Chapter 1 (Fig. 6) as an example, it might not be considered a good design to add 10 heavy atoms to trade for only an 8-fold of increment in the binding affinity. In conclusion, 6-(3-thiophen)-2-aminoquinoline is a high LE BACE1 inhibitor and an appropriate lead compound for the human BACE1 target.

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