Structure-based identification of novel inhibitors targeting the enoyl-ACP reductase enzyme of Acinetobacter baumannii
Shama Khan, Shabir A. Madhi, Courtney Olwagen · 2023
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Description
Shama Khan, Shabir Madhi, and Courtney Olwagen published a drug search study in 2023. They targeted a dangerous hospital bacterium, Acinetobacter baumannii. The germ resists many drugs and spreads in hospitals. Babies and adults in Africa bear a heavy burden. New treatments are urgently needed against it. The team focused on one bacterial enzyme, FabI. Blocking that enzyme could stop the germ growing. All screening work was done by computer modeling.
Models tested how candidate molecules fit the enzyme. Energy scores ranked the best fitting candidates. Three candidates stood out for strong, stable binding. Simulations showed their complexes stayed compact over time. One candidate bound most strongly of all. The same candidate topped an earlier related study. The authors urge lab and clinical testing next. Computer promise must still prove itself in patients.
Catalog record
| CREATOR | Shama Khan, Shabir A. Madhi, Courtney Olwagen |
|---|---|
| YEAR | 2023 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 46 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |