On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory

@article{Prejan2018OnTI,
  title={On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory},
  author={Mario Prejan{\`o} and T. Marino and N. Russo},
  journal={Frontiers in Chemistry},
  year={2018},
  volume={6}
}
  • Mario Prejanò, T. Marino, N. Russo
  • Published 2018
  • Medicine, Chemistry
  • Frontiers in Chemistry
    • Piperlongumine (PL) is an anticancer compound whose activity is related to the inhibition of human glutathione transferase of pi class (GSTP1) overexpressed in cancerous tumors and implicated in the metabolism of electrophilic compounds. In the present work, the inhibition mechanism of hydrolyzed piperlongumine (hPL) has been investigated employing QM and QM/MM levels of theory. The potential energy surfaces (PESs) underline the contributions of Tyr residue close to G site in the catalytic… CONTINUE READING
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