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Resources » Paper

Xu Q et al. (2022) Chem Biol Drug Des "Identification of Novel Nematode SDH Inhibitors: Virtual Screening Based on Ligand-Pocket Interactions."

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  • Comments on Xu Q et al. (2022) Chem Biol Drug Des "Identification of Novel Nematode SDH Inhibitors: Virtual Screening Based on Ligand-Pocket Interactions." (0)

  • Overview

    PMID:
    34981652
    DOI:
    10.1111/cbdd.14019
    Status:
    Publication type:
    Journal_article
    WormBase ID:
    WBPaper00062319

    Xu Q, Zhao Z, Liang P, Wang S, Li F, Jin S, & Zhang J (2022). Identification of Novel Nematode SDH Inhibitors: Virtual Screening Based on Ligand-Pocket Interactions. Chem Biol Drug Des. doi:10.1111/cbdd.14019

    To discover new nematicidal succinate dehydrogenase (SDH) inhibitors with novel structures, we conducted a virtual screening of the ChemBridge library with 1.7 million compounds based on ligand-pocket interactions. The homology model of C. elegans SDH was established, along with a pharmacophore model based on ligand-pocket interactions. After the pharmacophore-based and docking-based screening, 19 compounds were selected for the subsequent enzymatic assays. The results showed that compound 1 (ID: 7607321) exhibited inhibitory activity against SDH with a determined IC<sub>50</sub> value of 19.6 M. Structural modifications and nematicidal activity studies were then carried out, which provided further evidence that compound 1 exhibited excellent nematicidal activity. Molecular dynamics simulations were then conducted to investigate the underlying molecular basis for the potency of these inhibitors against SDH. This work provides a reliable strategy and useful information for the future design of nematode SDH inhibitors.


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