期刊
BIOORGANIC & MEDICINAL CHEMISTRY
卷 28, 期 7, 页码 -出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.bmc.2020.115395
关键词
GLUT1; Glucose; Docking; Pharmacophore; Anticancer
资金
- Saudi Arabian Cultural Mission (SACM)
- University of Nebraska at Omaha
- NCI [R01CA215389]
- Ministry of Education Scholarship, Qassim University (Buraydah, Saudi Arabia)
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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