Glucocorticoid receptor modulators informed by crystallography lead to a new rationale for receptor selectivity, function, and implications for structure-based design

J Med Chem. 2014 Feb 13;57(3):849-60. doi: 10.1021/jm401616g. Epub 2014 Feb 4.

Abstract

The structural basis of the pharmacology enabling the use of glucocorticoids as reliable treatments for inflammation and autoimmune diseases has been augmented with a new group of glucocorticoid receptor (GR) ligands. Compound 10, the archetype of a new family of dibenzoxepane and dibenzosuberane sulfonamides, is a potent anti-inflammatory agent with selectivity for the GR versus other steroid receptors and a differentiated gene expression profile versus clinical glucocorticoids (lower GR transactivation with comparable transrepression). A stereospecific synthesis of this chiral molecule provides the unique topology needed for biological activity and structural biology. In vivo activity of 10 in acute and chronic models of inflammation is equivalent to prednisolone. The crystal structure of compound 10 within the GR ligand binding domain (LBD) unveils a novel binding conformation distinct from the classic model adopted by cognate ligands. The overall conformation of the GR LBD/10 complex provides a new basis for binding, selectivity, and anti-inflammatory activity and a path for further insights into structure-based ligand design.

Publication types

  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Acute Disease
  • Animals
  • Anti-Inflammatory Agents, Non-Steroidal / chemistry*
  • Anti-Inflammatory Agents, Non-Steroidal / pharmacokinetics
  • Anti-Inflammatory Agents, Non-Steroidal / pharmacology
  • Arthritis, Experimental / chemically induced
  • Arthritis, Experimental / drug therapy
  • Benzoxepins / chemistry*
  • Benzoxepins / pharmacokinetics
  • Benzoxepins / pharmacology
  • Binding Sites
  • Carrageenan
  • Cell Line
  • Chronic Disease
  • Collagen
  • Crystallography, X-Ray
  • Drug Design
  • Edema / chemically induced
  • Edema / drug therapy
  • Humans
  • Inflammation / drug therapy
  • Ligands
  • Male
  • Models, Molecular
  • Molecular Conformation
  • Rats
  • Rats, Sprague-Dawley
  • Receptors, Glucocorticoid / chemistry*
  • Receptors, Glucocorticoid / metabolism
  • Stereoisomerism
  • Structure-Activity Relationship
  • Sulfonamides / chemistry*
  • Sulfonamides / pharmacokinetics
  • Sulfonamides / pharmacology

Substances

  • Anti-Inflammatory Agents, Non-Steroidal
  • Benzoxepins
  • Ligands
  • N-(3-(1-(10-methoxy-6H-benzo(c)(1)benzoxepin-11-ylidene)propyl)phenyl)methanesulfonamide
  • Receptors, Glucocorticoid
  • Sulfonamides
  • Carrageenan
  • Collagen