Redesigning Berberines and Sanguinarines to Target Soluble Epoxide Hydrolase for Enhanced Anti-Inflammatory Efficacy

J Med Chem. 2024 Dec 26;67(24):22168-22190. doi: 10.1021/acs.jmedchem.4c02202. Epub 2024 Dec 10.

Abstract

Amino-berberine has remained underexplored due to limited biological evaluation and total synthesis approaches. In inflammation therapy, soluble Epoxide Hydrolase (sEH) is a promising target, yet natural scaffolds remain underutilized. Our study advances the field by redesigning natural compounds─berberine and sanguinarine─with strategic urea modifications and hydrogenated frameworks, creating novel sEH inhibitors with enhanced in vivo efficacy. Through total synthesis and structure-activity relationship studies of amino-berberine derivatives, chiral tetrahydroberberine (R)-14i (coded LXZ-42) emerged as the most potent lead, with an IC50 value of 1.20 nM. (R)-14i showed reduced CYP enzyme impact, potent therapeutic effects on acute pancreatitis, no acute in vivo toxicity, and superior pharmacokinetic properties, with an oral bioavailability of 89.3%. Structural insights from crystallography of (R)-14i bound to sEH revealed key interactions: three with the tetrahydroberberine framework and three hydrogen bonds with the urea group, highlighting (R)-14i as a novel lead for sEH-targeted therapies in inflammation.

MeSH terms

  • Animals
  • Anti-Inflammatory Agents* / chemical synthesis
  • Anti-Inflammatory Agents* / chemistry
  • Anti-Inflammatory Agents* / pharmacokinetics
  • Anti-Inflammatory Agents* / pharmacology
  • Anti-Inflammatory Agents* / therapeutic use
  • Benzophenanthridines* / chemical synthesis
  • Benzophenanthridines* / chemistry
  • Benzophenanthridines* / pharmacology
  • Berberine* / analogs & derivatives
  • Berberine* / chemical synthesis
  • Berberine* / chemistry
  • Berberine* / pharmacokinetics
  • Berberine* / pharmacology
  • Berberine* / therapeutic use
  • Enzyme Inhibitors / chemical synthesis
  • Enzyme Inhibitors / chemistry
  • Enzyme Inhibitors / pharmacokinetics
  • Enzyme Inhibitors / pharmacology
  • Epoxide Hydrolases* / antagonists & inhibitors
  • Epoxide Hydrolases* / metabolism
  • Humans
  • Isoquinolines* / chemical synthesis
  • Isoquinolines* / chemistry
  • Isoquinolines* / pharmacokinetics
  • Isoquinolines* / pharmacology
  • Male
  • Mice
  • Solubility
  • Structure-Activity Relationship

Substances

  • Epoxide Hydrolases
  • Berberine
  • Isoquinolines
  • sanguinarine
  • Benzophenanthridines
  • Anti-Inflammatory Agents
  • Enzyme Inhibitors