Journal
MOLECULES
Volume 27, Issue 21, Pages -Publisher
MDPI
DOI: 10.3390/molecules27217555
Keywords
Hexokinase-II; molecular docking; inhibitor; virtual screen; small molecule
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Through structure-based virtual screening, this study identified 47 potential inhibitors of HK-II, with nine compounds showing high cytotoxicity to cancer cells. Two compounds demonstrated significant inhibitory effects on the HK-II enzyme, suggesting potential for future tumor therapy.
Hexokinase-II (HK-II), the rate-limiting step enzyme in the glycolysis pathway, expresses high levels of cancer cells compared with normal cells. Due to its pivotal role in the different aspects of cancer physiology including cellular proliferation, metastasis, and apoptosis, HK-II provides a new therapeutic target for cancer therapy. The structure-based virtual screening targeting HK-II was used to hit identifications from small molecule databases, and the select compounds were further evaluated in biological assays. Forty-seven compounds with the lowest binding energies were identified as potential HK-II inhibitors. Among them, nine compounds displayed the highest cytotoxicity to three different cancer cells. Based on the mechanism study, compounds 4244-3659 and K611-0094 showed an obvious inhibitory effect on the HK-II enzyme. This study identified two potential inhibitors of HK-II and can be helpful for developing potential drugs targeting HK-II in tumor therapy.
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