Abstract 2558 Synthesis of Quinolone Derivatives as Inhibitors for Bacterial Na+-pumping NADH-Ubiquinone (UQ) Oxidoreductase (Na+-NQR)
predict drug-target kinetics across systems with varying complexities and residence times, including trypsin-benzamidine, HSP90, and TTK inhibitors.This pipeline extends its applicability to complex targets such as protein-protein interactions and has the potential to incorporate coarse-grained simulations, enabling broader impact in computational drug discovery.
Authors
- Karina Tuz (ORCID: https://orcid.org/0000-0002-1669-4612)
- Daniel Becker (ORCID: https://orcid.org/0000-0001-7230-8432)
- Carmen Quinto (ORCID: https://orcid.org/0000-0001-6224-675X)
- Sebastian Flieger (ORCID: https://orcid.org/0000-0003-3042-0543)
- John Kane (ORCID: https://orcid.org/0000-0003-4917-7205)
- Oscar Juárez (ORCID: https://orcid.org/0000-0002-2915-8413)
- Zachary J. Liveris
- Ming Yuan (ORCID: https://orcid.org/0000-0002-8926-5261)
Institutions
- Loyola University Chicago (US)
Publication Details
- Journal
- Journal of Biological Chemistry
- Published
- 2025-05-01
- DOI
- https://doi.org/10.1016/j.jbc.2025.109073
- Primary Topic
- Synthesis and Biological Evaluation
- Type
- article
- Field-Weighted Citation Impact
- 0.00