Design, Synthesis, and Biological Evaluation of a Novel Series of Teriflunomide Derivatives as Potent Human Dihydroorotate Dehydrogenase Inhibitors for Malignancy Treatment

J Med Chem. 2021 Dec 23;64(24):18175-18192. doi: 10.1021/acs.jmedchem.1c01711. Epub 2021 Dec 14.

Abstract

Human dihydroorotate dehydrogenase (hDHODH), as the fourth and rate-limiting enzyme of the de novo pyrimidine synthesis pathway, is regarded as an attractive target for malignancy therapy. In the present study, a novel series of teriflunomide derivatives were designed, synthesized, and evaluated as hDHODH inhibitors. 13t was the optimal compound with promising enzymatic activity (IC50 = 16.0 nM), potent antiproliferative activity against human lymphoma Raji cells (IC50 = 7.7 nM), and excellent aqueous solubility (20.1 mg/mL). Mechanistically, 13t directly inhibited hDHODH and induced cell cycle S-phase arrest in Raji cells. The acute toxicity assay indicated a favorable safety profile of 13t. Notably, 13t displayed significant tumor growth inhibition activity with a tumor growth inhibition (TGI) rate of 81.4% at 30 mg/kg in a Raji xenograft model. Together, 13t is a promising inhibitor of hDHODH and a preclinical candidate for antitumor therapy, especially for lymphoma.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Antineoplastic Agents / chemical synthesis
  • Antineoplastic Agents / chemistry*
  • Antineoplastic Agents / pharmacology*
  • Cell Line, Tumor
  • Cell Proliferation / drug effects
  • Crotonates / chemical synthesis
  • Crotonates / chemistry*
  • Crotonates / pharmacology*
  • Dihydroorotate Dehydrogenase / antagonists & inhibitors*
  • Drug Design*
  • Enzyme Inhibitors / chemical synthesis
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology*
  • Humans
  • Hydroxybutyrates / chemical synthesis
  • Hydroxybutyrates / chemistry*
  • Hydroxybutyrates / pharmacology*
  • Neoplasms / drug therapy*
  • Neoplasms / pathology
  • Nitriles / chemical synthesis
  • Nitriles / chemistry*
  • Nitriles / pharmacology*
  • Structure-Activity Relationship
  • Toluidines / chemical synthesis
  • Toluidines / chemistry*
  • Toluidines / pharmacology*

Substances

  • Antineoplastic Agents
  • Crotonates
  • Dihydroorotate Dehydrogenase
  • Enzyme Inhibitors
  • Hydroxybutyrates
  • Nitriles
  • Toluidines
  • teriflunomide