Towards an Experimental de Novo Design Protocol. The use of Protein Crystallography to Deconvolute Dynamic Combinatorial Processes
Robert E. Babine,
Michael J. Rynkiewicz,
Sherin S. Abdel-Meguid.
Preliminary experiments demonstrate that the results of dynamic combinatorial chemistry (DCC) processes can be deconvoluted using X-ray crystallography. The examples reported involve adduct formation between serine proteases, boric acid and a mixture of as many as eleven alcohols. Several DCC experiments are described and in each case X-ray crystallography provides a useful tool for product identification. These results demonstrate the assembly, selection and identification of products that form the basis of an experimental de novo drug design protocol.
Keywords: dynamic combinatorial chemistry, dcc, x-ray crystallography, boric acid, trypsin, thrombin, experimental de novo design
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