Between Dec 19, 2024 and Jan 2, 2025, datasets can be submitted to DRUM but will not be processed until after the break. Staff will not be available to answer email during this period, and will not be able to provide DOIs until after Jan 2. If you are in need of a DOI during this period, consider Dryad or OpenICPSR. Submission responses to the UDC may also be delayed during this time.

Browsing by Author "Jeffy, Jeffy"

Now showing 1 - 1 of 1
  • Thumbnail Image
    Item
    Quantum Mechanics/Molecular Mechanics Optimizations of Zinc Metallo- β-Lactamase Inhibitor
    (2021) Jeffy, Jeffy; Dodda, Vasudeva Reddy; Sham, Yuk; Muthyala, Ramaiah
    Metallo-β-lactamase (MBL) is a zinc-dependent enzyme that inactivates a wide range of β-lactam antibiotics. Currently, there is no FDA-approved inhibitor for overcoming MBL causing drug resistance. The Sham Lab has recently discovered analogs of 8-hydroxyquinoline (8HQ) as a low-cytotoxic, nanomolar MBL inhibitor against NDM-1 and VIM-2. The goal of the project is to apply the quantum mechanics/molecular mechanics (QM/MM) method to explore the effect of aromatic substitutions and electronic polarization on binding affinity. Additionally, in-silico combinatorial library design will afford a high throughput discovery platform to identify and optimize novel 8HQ for overcoming the antibiotic drug resistance effect of MBL