Virtual Screening of Small Molecular Inhibitors against DprE1

Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry
Gang ZhangJianguo Qi

Abstract

Decaprenylphosphoryl-β-d-ribose oxidase (DprE1) is the flavoprotein subunit of decaprenylphosphoryl-d-ribose epimerase involved in cell wall synthesis in Mycobacterium tuberculosis and catalyzes the conversion of decaprenylphosphoryl ribose to decaprenylphosphoryl arabinose. DprE1 is a potential target against tuberculosis, including multidrug-resistant tuberculosis. We identified potential DprE1 inhibitors from the ChemDiv dataset through virtual screening based on pharmacophore and molecular docking. Thirty selected compounds were subjected to absorption, distribution, metabolism, excretion, and toxicity prediction with the Discovery Studio software package. Two compounds were obtained as hits for inhibiting DprE1 activity in M. tuberculosis and are suitable for further in vitro and in vivo evaluation.

References

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Feb 7, 2014·EMBO Molecular Medicine·Vadim MakarovStewart T Cole

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Citations

Jun 30, 2018·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Samuel K KwofieMichael D Wilson
May 8, 2019·Clinical & Experimental Metastasis·Yujie LiuJingqi Chen
Jul 22, 2021·Computational and Structural Biotechnology Journal·Alexander D H Kingdon, Luke J Alderwick

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Methods Mentioned

BETA
X-ray

Software Mentioned

Vina
Discovery Studio
Openbabel
SYBYL
Accelrys Discovery Studio Visualizer
ChemDiv
Autogrid
AutoDock Vina

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