On scaffold hopping: challenges in the discovery of sulfated small molecules as mimetics of glycosaminoglycans.

ABSTRACT: The design of sulfated, small, nonsaccharide molecules as modulators of proteins is still in its infancy as standard drug discovery tools such as library of diverse sulfated molecules and in silico docking and scoring protocol have not been firmly established. Databases, such as ZINC, contain too few sulfate-containing nonsaccharide molecules, which severely limits the identification of new hits. Lack of a generally applicable protocol for scaffold hopping limits the development of sulfated small molecules as synthetic mimetics of the highly sulfated glycosaminoglycans. We explored a sequential ligand-based (LBVS) and structure-based virtual screening (SBVS) approach starting from our initial discovery of monosulfated benzofurans to discover alternative scaffolds as allosteric modulators o

SUBMITTER: Sidhu PS 

PROVIDER: S-EPMC3525718 | biostudies-literature | 2013 Jan

REPOSITORIES: biostudies-literature