Publication: In silico driven design and synthesis of rhodanine derivatives as novel antibacterials targeting the enoyl reductase InhA
In silico driven design and synthesis of rhodanine derivatives as novel antibacterials targeting the enoyl reductase InhA
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Slepikas, L., Chiriano, G., Perozzo, R., Tardy, S., Kranjc, A., Patthey-Vuadens, O., Ouertatani-Sakouhi, H., Kicka, S., Harrison, C. F., Scrignari, T., Perron, K., Hilbi, H., Soldati, T., Cosson, P., Tarasevicius, E., & Scapozza, L. (2016). In silico driven design and synthesis of rhodanine derivatives as novel antibacterials targeting the enoyl reductase InhA. Journal of Medicinal Chemistry, 59(24), 10917–10928. https://doi.org/10.1021/acs.jmedchem.5b01620
Abstract
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Here, we report on the design, synthesis, and biological evaluation of 4-thiazolidinone (rhodanine) derivatives targeting Mycobacterial tuberculosis (Mtb) trans-2-enoyl-acyl carrier protein reductase (InhA). Compounds having bulky aromatic substituents at position 5 and a tryptophan residue at position N-3 of the rhodanine ring were the most active against InhA, with IC50 values ranging from 2.7 to 30 μM. The experimental data showed consistent correlations with computational studies. Their antimicrobial activity was assessed against
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- Slepikas, Liudas
- Chiriano, Gianpaolo
- Perozzo, Remo
- Tardy, Sébastien
- Kranjc, Agata
- Patthey-Vuadens, Ophélie
- Ouertatani-Sakouhi, Hajer
- Kicka, Sébastien
- Harrison, Christopher F
- Scrignari, Tiziana
- Perron, Karl
- Hilbi, Hubert
- Soldati, Thierry
- Cosson, Pierre
- Tarasevicius, Eduardas
- Scapozza, Leonardo
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Slepikas, L., Chiriano, G., Perozzo, R., Tardy, S., Kranjc, A., Patthey-Vuadens, O., Ouertatani-Sakouhi, H., Kicka, S., Harrison, C. F., Scrignari, T., Perron, K., Hilbi, H., Soldati, T., Cosson, P., Tarasevicius, E., & Scapozza, L. (2016). In silico driven design and synthesis of rhodanine derivatives as novel antibacterials targeting the enoyl reductase InhA. Journal of Medicinal Chemistry, 59(24), 10917–10928. https://doi.org/10.1021/acs.jmedchem.5b01620
