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Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening

   
@article{APS10593,
	author = {Xue-ping Hu and Liu Yang and Xin Chai and Yi-xuan Lei and Md Shah Alam and Lu Liu and Chao Shen and De-jun Jiang and Zhe Wang and Zhi-yong Liu and Lei Xu and Kang-lin Wan and Tian-yu Zhang and Yue-lan Yin and Dan Li and Dong-sheng Cao and Ting-jun Hou},
	title = {Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening},
	journal = {Acta Pharmacologica Sinica},
	volume = {43},
	number = {6},
	year = {2022},
	keywords = {},
	abstract = {Decaprenylphosphoryl-β-D-ribose oxidase (DprE1) plays important roles in the biosynthesis of mycobacterium cell wall. DprE1 inhibitors have shown great potentials in the development of new regimens for tuberculosis (TB) treatment. In this study, an integrated molecular modeling strategy, which combined computational bioactivity fingerprints and structure-based virtual screening, was employed to identify potential DprE1 inhibitors. Two lead compounds (B2 and H3) that could inhibit DprE1 and thus kill Mycobacterium smegmatis in vitro were identified. Moreover, compound H3 showed potent inhibitory activity against Mycobacterium tuberculosis in vitro (MICMtb = 1.25 μM) and low cytotoxicity against mouse embryo fibroblast NIH-3T3 cells. Our research provided an effective strategy to discover novel anti-TB lead compounds.},
	issn = {1745-7254},	url = {http://www.chinaphar.com/article/view/10593}
}