Ligand-based design of GLUT inhibitors as potential antitumor agents

Suliman Almahmoud, Wei Jin, Liying Geng, Jing Wang, Xiaofang Wang, Jonathan L. Vennerstrom, Haizhen A. Zhong

Research output: Contribution to journalArticlepeer-review

9 Scopus citations


Glucose transporters (GLUTs) regulate glucose uptake and are often overexpressed in several human tumors. To identify new chemotypes targeting GLUT1, we built a pharmacophore model and searched against a NCI compound database. Sixteen hit molecules with good docking scores were screened for GLUT1 inhibition and antiproliferative activities. From these, we identified that compounds 2, 5, 6 and 13 inhibited the cell viability in a dose-dependent manner and that the IC50s of 2 and 6 are<10 µM concentration in the HCT116 colon cancer cell line. Lead compound 13 (NSC295720) was a GLUT1 inhibitor. Docking studies show that GLUT1 residues Phe291, Phe379, Glu380, Trp388, and Trp412 were important for inhibitor binding.

Original languageEnglish (US)
Article number115395
JournalBioorganic and Medicinal Chemistry
Issue number7
StatePublished - Apr 1 2020


  • Anticancer
  • Docking
  • GLUT1
  • Glucose
  • Pharmacophore

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry


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