Virtual Screening and Biological Activity Evaluation of New Potent Inhibitors Targeting Hexokinase-II.

ABSTRACT: 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 obvio

SUBMITTER: Liu R 

PROVIDER: S-EPMC9658052 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature