Open AccessIn Silico Discovery of JMJD6 Inhibitors for Cancer Treatment
Author(s) -
Ting Ran,
Rong-quan Xiao,
Qi-xuan Huang,
Haoliang Yuan,
Tao Lü,
Wen Li
Publication year - 2019
Publication title -
acs medicinal chemistry letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.065
H-Index - 66
ISSN - 1948-5875
DOI - 10.1021/acsmedchemlett.9b00264
Subject(s) - druggability , in silico , drug discovery , computational biology , chemistry , bioinformatics , biology , biochemistry , gene
The 2-oxoglutarate (2OG)-dependent oxygenase JMJD6 is emerging as a potential anticancer target, but its inhibitors have not been reported so far. In this study, we reported an in silico protocol to discover JMJD6 inhibitors targeting the druggable 2OG-binding site. Following this protocol, one compound, which we named as WL12, was found to be able to inhibit JMJD6 enzymatic activity and JMJD6-dependent cell proliferation. To our best knowledge, this is the first case in drug discovery targeting JMJD6.