TY  - JOUR
AU  - Hermone, Ann R.
AU  - Burnett, James C.
AU  - Nuss, Jonathan E.
AU  - Tressler, Lyal E.
AU  - Nguyen, Tam L.
AU  - Šolaja, Bogdan A.
AU  - Vennerstrom, Jonathan L.
AU  - Schmidt, James J.
AU  - Wipf, Peter
AU  - Bavari, Sina
AU  - Gussio, Rick
PY  - 2008
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/593
AB  - A search query consisting of two aromatic centers and two cationic centers was defined based on previously identified small molecule inhibitors of the botulinum neurotoxin serotype A light chain (BoNT/A LC) and used to mine the National Cancer Institute Open Repository. Ten small molecule hits were identified, and upon testing, three demonstrated inhibitory activity. Of these, one was structurally unique, possessing a rigid diazochrysene scaffold. The steric limitations of the diazachrysene imposed a separation between the overlaps of previously identified inhibitors, revealing an extended binding mode. As a result, the pharmacophore for BoNT/A LC inhibition has been modified to encompass three zones. To demonstrate the utility of this model, a novel three-zone inhibitor was mined and its activity was confirmed.
PB  - Wiley-V C H Verlag Gmbh, Weinheim
T2  - ChemMedChem
T1  - Three-Dimensional Database Mining Identifies a Unique Chemotype that Unites Structurally Diverse Botulinum Neurotoxin Serotype A Inhibitors in a Three-Zone Pharmacophore
VL  - 3
IS  - 12
SP  - 1905
EP  - 1912
DO  - 10.1002/cmdc.200800241
ER  - 

@article{
author = "Hermone, Ann R. and Burnett, James C. and Nuss, Jonathan E. and Tressler, Lyal E. and Nguyen, Tam L. and Šolaja, Bogdan A. and Vennerstrom, Jonathan L. and Schmidt, James J. and Wipf, Peter and Bavari, Sina and Gussio, Rick",
year = "2008",
abstract = "A search query consisting of two aromatic centers and two cationic centers was defined based on previously identified small molecule inhibitors of the botulinum neurotoxin serotype A light chain (BoNT/A LC) and used to mine the National Cancer Institute Open Repository. Ten small molecule hits were identified, and upon testing, three demonstrated inhibitory activity. Of these, one was structurally unique, possessing a rigid diazochrysene scaffold. The steric limitations of the diazachrysene imposed a separation between the overlaps of previously identified inhibitors, revealing an extended binding mode. As a result, the pharmacophore for BoNT/A LC inhibition has been modified to encompass three zones. To demonstrate the utility of this model, a novel three-zone inhibitor was mined and its activity was confirmed.",
publisher = "Wiley-V C H Verlag Gmbh, Weinheim",
journal = "ChemMedChem",
title = "Three-Dimensional Database Mining Identifies a Unique Chemotype that Unites Structurally Diverse Botulinum Neurotoxin Serotype A Inhibitors in a Three-Zone Pharmacophore",
volume = "3",
number = "12",
pages = "1905-1912",
doi = "10.1002/cmdc.200800241"
}

Hermone, A. R., Burnett, J. C., Nuss, J. E., Tressler, L. E., Nguyen, T. L., Šolaja, B. A., Vennerstrom, J. L., Schmidt, J. J., Wipf, P., Bavari, S.,& Gussio, R.. (2008). Three-Dimensional Database Mining Identifies a Unique Chemotype that Unites Structurally Diverse Botulinum Neurotoxin Serotype A Inhibitors in a Three-Zone Pharmacophore. in ChemMedChem
Wiley-V C H Verlag Gmbh, Weinheim., 3(12), 1905-1912.
https://doi.org/10.1002/cmdc.200800241

Hermone AR, Burnett JC, Nuss JE, Tressler LE, Nguyen TL, Šolaja BA, Vennerstrom JL, Schmidt JJ, Wipf P, Bavari S, Gussio R. Three-Dimensional Database Mining Identifies a Unique Chemotype that Unites Structurally Diverse Botulinum Neurotoxin Serotype A Inhibitors in a Three-Zone Pharmacophore. in ChemMedChem. 2008;3(12):1905-1912.
doi:10.1002/cmdc.200800241 .

Hermone, Ann R., Burnett, James C., Nuss, Jonathan E., Tressler, Lyal E., Nguyen, Tam L., Šolaja, Bogdan A., Vennerstrom, Jonathan L., Schmidt, James J., Wipf, Peter, Bavari, Sina, Gussio, Rick, "Three-Dimensional Database Mining Identifies a Unique Chemotype that Unites Structurally Diverse Botulinum Neurotoxin Serotype A Inhibitors in a Three-Zone Pharmacophore" in ChemMedChem, 3, no. 12 (2008):1905-1912,
https://doi.org/10.1002/cmdc.200800241 . .