Glutaminase (GLS) serves a critical bioenergetic role for malignant tumor growth and has become a valuable therapeutic target for cancer treatment. Herein, we performed a structure-based virtual screening to discover novel GLS inhibitors and provide information for developing new GLS inhibitors. We identified critical pharmacological interactions in the GLS1 binding site by analyzing the known GLS1 inhibitors and selected potential inhibitors based on their docking score and pharmacological interactions. The inhibitory effects of compounds were further confirmed by enzymatic and cell viability assays. We treated colorectal cancer and triple-negative breast cancer cells with the selected candidates and measured the inhibitory efficacy of hit compounds on cell viability. In total, we identified three GLS1 inhibitors. The compounds identified from our structure-based virtual screening methodology exhibited great anticancer potential as a lead targeting glutamine metabolism.

Original languageEnglish
Article number113585
JournalBiomedicine and Pharmacotherapy
Publication statusPublished - Oct 2022


  • Docking
  • GLS1
  • Pharmacological interaction
  • Virtual screening

ASJC Scopus subject areas

  • Pharmacology


Dive into the research topics of 'Structure-based virtual screening discovers novel kidney-type glutaminase inhibitors'. Together they form a unique fingerprint.

Cite this