Journal of Chinese Pharmaceutical Sciences ›› 2020, Vol. 29 ›› Issue (6): 383-389.DOI: 10.5246/jcps.2020.06.036

• Original articles • Previous Articles     Next Articles

Virtual screening for triple-negative breast cancer cell inhibitors based on telomere G-quadruplex structure

Hua Deng+, Chao Gao+, Dengguo Wei*, Sisi Liu*   

  1. Department of Chemistry, College of Science, Huazhong Agricultural University, Wuhan 430070, China
  • Received:2019-12-30 Revised:2020-02-13 Online:2020-06-30 Published:2020-03-18
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  • Supported by:
    National Natural Science Foundation of China (Grant No. 31701791, 21732002, 31672558 and 21502060), Huazhong Agricultural University Scientific & Technological Self-innovation Foundation (Grant No. 2662017PY113, 2015RC013 and 2662015PY208), Open fund of The State Key Laboratory of Bio-organic and Natural Products Chemistry, CAS (Grant No. SKLBNPC16343).


Triple-negative breast cancer is an aggressive subtype that frequently develops resistance to chemotherapy. It is expectedto develop new anti-tumor drugs through targeting the structure of G-quadruplexes of the genes associated with this tumor. In this work, by targeting the 21-mer telomere G-quadruplex structure, compounds VB07 and VC02 were identified to stabilize the telomere G-quadruplex through structure-based high-throughput virtual screening. Cell cytotoxicity assay showed that VB07 and VC02 exhibited inhibitory effect on triple-negative breast cancer cells at the concentration of 5 μM. This study showed that structure-based high-throughput virtual screening was able to successfully identify the proper compounds targeting the telomere G-quadruplex, which exhibited inhibitory effects against thetriple-negative breast cancer cells. 

Key words: Triple-negative breast cancer, Telomere G-quadruplex, Structure-based virtual screening, Anti-cancer drug

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