Journal
BIOORGANIC & MEDICINAL CHEMISTRY
Volume 28, Issue 7, Pages -Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2020.115395
Keywords
GLUT1; Glucose; Docking; Pharmacophore; Anticancer
Funding
- Saudi Arabian Cultural Mission (SACM)
- University of Nebraska at Omaha
- NCI [R01CA215389]
- Ministry of Education Scholarship, Qassim University (Buraydah, Saudi Arabia)
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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 NCl 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 IC(50)s of 2 and 6 are < 10 mu M 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.
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