Patent ID: 9081736
Filing Date: 2015-07-14
Classification: C07K,C12N,C12Y,G16B

Abstract:
1. A method of structure-based identification of candidate compounds for regulation of interactions of mPGES-1 with its cognate ligands, comprising: a) providing, by a processor, a three dimensional structural representation of a mPGES-1 trimer and PGH2 and/or GSH wherein PGH2 interacts with GSH through hydrogen bonding between the peroxy group of PGH2 and the —SH group of GSH and wherein: b) identifying, by a processor, at least one candidate compound that interacts with the three dimensional structural representation of a) wherein said candidate has complementarity with at least one of the amino acid residues Q36, R110, T114, Y130, and Q134, and c) synthesizing the at least one candidate compound and determining the activity of the at least one candidate compound on m-PGES1 in vitro or in vivo.