Chemical Space Exploration of DprE1 Inhibitors Using Chemoinformatics and Artificial Intelligence
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DOI: 10.1021/acsomega.1c01314
Abstract: Tuberculosis (TB), entrained by Mycobacterium tuberculosis, continues to be an enfeebling disease, killing nearly 1.5 million people in 2019, with 2 billion people worldwide affected by latent TB. The multidrug-resistant and totally drug-resistant emerging strains… read more here.
Keywords: dpre1 inhibitors; analysis; dpre1; chemical space ... See more keywords
Recent Advances of DprE1 Inhibitors against Mycobacterium tuberculosis: Computational Analysis of Physicochemical and ADMET Properties
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DOI: 10.1021/acsomega.2c05307
Abstract: Decaprenylphosphoryl-β-d-ribose 2′-epimerase (DprE1) is a critical flavoenzyme in Mycobacterium tuberculosis, catalyzing a vital step in the production of lipoarabinomannan and arabinogalactan, both of which are essential for cell wall biosynthesis. Due to its periplasmic localization,… read more here.
Keywords: mycobacterium tuberculosis; tuberculosis; dpre1 inhibitors; recent advances ... See more keywords
Discovery of novel DprE1 inhibitors via computational bioactivity fingerprints and structure-based virtual screening.
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DOI: 10.1038/s41401-021-00779-1
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… read more here.
Keywords: dpre1 inhibitors; fingerprints structure; dpre1; bioactivity fingerprints ... See more keywords