Towards an Experimental de Novo Design Protocol. The use of Protein Crystallography to Deconvolute Dynamic Combinatorial Processes

Robert   E.   Babine; Michael   J.   Rynkiewicz; Lei      Jin; Sherin   S.   Abdel-Meguid

Abstract

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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Letters in Drug Design & Discovery

Title: Towards an Experimental de Novo Design Protocol. The use of Protein Crystallography to Deconvolute Dynamic Combinatorial Processes

Volume: 1 Issue: 2

Author(s): Robert E. Babine, Michael J. Rynkiewicz, Lei Jin and Sherin S. Abdel-Meguid

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Keywords: dynamic combinatorial chemistry, dcc, x-ray crystallography, boric acid, trypsin, thrombin, experimental de novo design

Abstract: 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.

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Babine E. Robert, Rynkiewicz J. Michael, Jin Lei and Abdel-Meguid S. Sherin, Towards an Experimental de Novo Design Protocol. The use of Protein Crystallography to Deconvolute Dynamic Combinatorial Processes, Letters in Drug Design & Discovery 2004; 1(2) . https://dx.doi.org/10.2174/1570180043485617