A new study utilizing molecular docking analyses and molecular dynamics simulations has identified dehydroepiandrosterone (DHEA) and 2–14,15-Eg as potential therapeutic drug compounds for patients with cholangiocarcinoma (CC). The two compounds were found to be inhibitors of the myelocytomatosis (MYC) oncogene, which has been identified as a primary hub gene in CC development.

The study, published in PLoS One, employed bioinformatics and virtual screening methods to analyze differentially expressed genes between CC and normal tissues, identifying MYC as a key therapeutic target in CC. In related studies, overexpressed MYC has already been identified as having oncogenic potential in lymphoid malignancies and solid tumors.

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The authors applied several screening methods to identify lead preclinical compounds that could potentially inhibit MYC, along with an analysis of the metabolism, excretion, and toxicity of these compounds. Of all 20 compounds identified and analyzed, the results of the toxicity analyses of DHEA and 2–14,15-Eg were the most promising. They were nonmutagenic, non-CYP2D6 inhibitors without hepatoxicity and with lower rodent carcinogenicity. The research team inoculated CC cells with various doses of DHEA and 2–14,15-Eg, and they observed a potent inhibitory effect on MYC expression in the CC cells.

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“In vitro, an MTT assay, colony-forming assay, the scratch assay, and Western blotting were performed to verify the therapeutic effect of DHEA and 2–14,15-Eg,” the researchers explained. “In vitro assays showed that DHEA and 2–14,15-Eg inhibited cholangiocarcinoma cellular viability, proliferation, and migration [by] inhibiting expression of MYC.”

Given that CC is typically diagnosed at a late stage with a very poor prognosis, the development of effective treatment targets for CC is urgently needed.


Qin L, Kuai J, Yang F, et al. Selected by bioinformatics and molecular docking analysis, Dhea and 2–14,15-Eg are effective against cholangiocarcinoma. PLoS One. 2022;17(2):e0260180. doi:10.1371/journal.pone.0260180