TY  - JOUR
AU  - Videnović, Milica
AU  - Opsenica, Dejan M.
AU  - Burnett, James C.
AU  - Gomba, Laura
AU  - Nuss, Jonathan E.
AU  - Selaković, Života
AU  - Konstantinović, Jelena M.
AU  - Krstić-Ristivojević, Maja
AU  - Šegan, Sandra B.
AU  - Zlatović, Mario
AU  - Sciotti, Richard J.
AU  - Bavari, Sina
AU  - Šolaja, Bogdan A.
PY  - 2014
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1781
AB  - Significantly more potent second generation 4-amino-7-chloroquinoline (4,7-ACQ) based inhibitors of the botulinum neurotoxin serotype A (BoNT/A) light chain were synthesized. Introducing an amino group at the C(3) position of the cholate component markedly increased potency (IC50 values for such derivatives ranged from 0.81 to 2.27 mu M). Two additional subclasses were prepared: bis(steroidal)-4,7-ACQ derivatives and bis(4,7-ACQ)cholate derivatives; both classes provided inhibitors with nanomolar-range potencies (e.g., the K-i of compound 67 is 0.10 mu M). During BoNT/A challenge using primary neurons, select derivatives protected SNAP-25 by up to 89%. Docking simulations were performed to rationalize the compounds' in vitro potencies. In addition to specific residue contacts, coordination of the enzyme's catalytic zinc and expulsion of the enzyme's catalytic water were a consistent theme. With respect to antimalarial activity, the compounds provided better IC90 activities against chloroquine resistant (CQR) malaria than CQ, and seven compounds were more active than mefloquine against CQR strain W2.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Medicinal Chemistry
T1  - Second Generation Steroidal 4-Aminoquinolines Are Potent, Dual-Target Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease and P. falciparum Malaria
VL  - 57
IS  - 10
SP  - 4134
EP  - 4153
DO  - 10.1021/jm500033r
ER  - 

@article{
author = "Videnović, Milica and Opsenica, Dejan M. and Burnett, James C. and Gomba, Laura and Nuss, Jonathan E. and Selaković, Života and Konstantinović, Jelena M. and Krstić-Ristivojević, Maja and Šegan, Sandra B. and Zlatović, Mario and Sciotti, Richard J. and Bavari, Sina and Šolaja, Bogdan A.",
year = "2014",
abstract = "Significantly more potent second generation 4-amino-7-chloroquinoline (4,7-ACQ) based inhibitors of the botulinum neurotoxin serotype A (BoNT/A) light chain were synthesized. Introducing an amino group at the C(3) position of the cholate component markedly increased potency (IC50 values for such derivatives ranged from 0.81 to 2.27 mu M). Two additional subclasses were prepared: bis(steroidal)-4,7-ACQ derivatives and bis(4,7-ACQ)cholate derivatives; both classes provided inhibitors with nanomolar-range potencies (e.g., the K-i of compound 67 is 0.10 mu M). During BoNT/A challenge using primary neurons, select derivatives protected SNAP-25 by up to 89%. Docking simulations were performed to rationalize the compounds' in vitro potencies. In addition to specific residue contacts, coordination of the enzyme's catalytic zinc and expulsion of the enzyme's catalytic water were a consistent theme. With respect to antimalarial activity, the compounds provided better IC90 activities against chloroquine resistant (CQR) malaria than CQ, and seven compounds were more active than mefloquine against CQR strain W2.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Medicinal Chemistry",
title = "Second Generation Steroidal 4-Aminoquinolines Are Potent, Dual-Target Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease and P. falciparum Malaria",
volume = "57",
number = "10",
pages = "4134-4153",
doi = "10.1021/jm500033r"
}

Videnović, M., Opsenica, D. M., Burnett, J. C., Gomba, L., Nuss, J. E., Selaković, Ž., Konstantinović, J. M., Krstić-Ristivojević, M., Šegan, S. B., Zlatović, M., Sciotti, R. J., Bavari, S.,& Šolaja, B. A.. (2014). Second Generation Steroidal 4-Aminoquinolines Are Potent, Dual-Target Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease and P. falciparum Malaria. in Journal of Medicinal Chemistry
Amer Chemical Soc, Washington., 57(10), 4134-4153.
https://doi.org/10.1021/jm500033r

Videnović M, Opsenica DM, Burnett JC, Gomba L, Nuss JE, Selaković Ž, Konstantinović JM, Krstić-Ristivojević M, Šegan SB, Zlatović M, Sciotti RJ, Bavari S, Šolaja BA. Second Generation Steroidal 4-Aminoquinolines Are Potent, Dual-Target Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease and P. falciparum Malaria. in Journal of Medicinal Chemistry. 2014;57(10):4134-4153.
doi:10.1021/jm500033r .

Videnović, Milica, Opsenica, Dejan M., Burnett, James C., Gomba, Laura, Nuss, Jonathan E., Selaković, Života, Konstantinović, Jelena M., Krstić-Ristivojević, Maja, Šegan, Sandra B., Zlatović, Mario, Sciotti, Richard J., Bavari, Sina, Šolaja, Bogdan A., "Second Generation Steroidal 4-Aminoquinolines Are Potent, Dual-Target Inhibitors of the Botulinum Neurotoxin Serotype A Metalloprotease and P. falciparum Malaria" in Journal of Medicinal Chemistry, 57, no. 10 (2014):4134-4153,
https://doi.org/10.1021/jm500033r . .

TY  - DATA
AU  - Opsenica, Igor
AU  - Tot, Mikloš
AU  - Gomba, Laura
AU  - Nuss, Jonathan E.
AU  - Sciotti, Richard J.
AU  - Bavari, Sina
AU  - Burnett, James C.
AU  - Šolaja, Bogdan A.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3465
PB  - Amer Chemical Soc, Washington
T2  - Journal of Medicinal Chemistry
T1  - Supplementary data for article: Opsenica, I.; Tot, M.; Gomba, L.; Nuss, J. E.; Sciotti, R. J.; Bavari, S.; Burnett, J. C.; Šolaja, B. A. 4-Amino-7-Chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. Journal of Medicinal Chemistry 2013, 56 (14), 5860–5871. https://doi.org/10.1021/jm4006077
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3465
ER  - 

@misc{
author = "Opsenica, Igor and Tot, Mikloš and Gomba, Laura and Nuss, Jonathan E. and Sciotti, Richard J. and Bavari, Sina and Burnett, James C. and Šolaja, Bogdan A.",
year = "2013",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Medicinal Chemistry",
title = "Supplementary data for article: Opsenica, I.; Tot, M.; Gomba, L.; Nuss, J. E.; Sciotti, R. J.; Bavari, S.; Burnett, J. C.; Šolaja, B. A. 4-Amino-7-Chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. Journal of Medicinal Chemistry 2013, 56 (14), 5860–5871. https://doi.org/10.1021/jm4006077",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3465"
}

Opsenica, I., Tot, M., Gomba, L., Nuss, J. E., Sciotti, R. J., Bavari, S., Burnett, J. C.,& Šolaja, B. A.. (2013). Supplementary data for article: Opsenica, I.; Tot, M.; Gomba, L.; Nuss, J. E.; Sciotti, R. J.; Bavari, S.; Burnett, J. C.; Šolaja, B. A. 4-Amino-7-Chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. Journal of Medicinal Chemistry 2013, 56 (14), 5860–5871. https://doi.org/10.1021/jm4006077. in Journal of Medicinal Chemistry
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3465

Opsenica I, Tot M, Gomba L, Nuss JE, Sciotti RJ, Bavari S, Burnett JC, Šolaja BA. Supplementary data for article: Opsenica, I.; Tot, M.; Gomba, L.; Nuss, J. E.; Sciotti, R. J.; Bavari, S.; Burnett, J. C.; Šolaja, B. A. 4-Amino-7-Chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. Journal of Medicinal Chemistry 2013, 56 (14), 5860–5871. https://doi.org/10.1021/jm4006077. in Journal of Medicinal Chemistry. 2013;.
https://hdl.handle.net/21.15107/rcub_cherry_3465 .

Opsenica, Igor, Tot, Mikloš, Gomba, Laura, Nuss, Jonathan E., Sciotti, Richard J., Bavari, Sina, Burnett, James C., Šolaja, Bogdan A., "Supplementary data for article: Opsenica, I.; Tot, M.; Gomba, L.; Nuss, J. E.; Sciotti, R. J.; Bavari, S.; Burnett, J. C.; Šolaja, B. A. 4-Amino-7-Chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. Journal of Medicinal Chemistry 2013, 56 (14), 5860–5871. https://doi.org/10.1021/jm4006077" in Journal of Medicinal Chemistry (2013),
https://hdl.handle.net/21.15107/rcub_cherry_3465 .

TY  - JOUR
AU  - Opsenica, Igor
AU  - Tot, Mikloš
AU  - Gomba, Laura
AU  - Nuss, Jonathan E.
AU  - Sciotti, Richard J.
AU  - Bavari, Sina
AU  - Burnett, James C.
AU  - Šolaja, Bogdan A.
PY  - 2013
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1381
AB  - Structurally simplified analogues of dual antimalarial and botulinum neurotoxin serotype A light chain (BoNT/A LC) inhibitor bis-aminoquinoline (1) were prepared. New compounds were designed to improve ligand efficiency while maintaining or exceeding the inhibitory potency of 1. Three of the new compounds are more active than 1 against both indications. Metabolically, the new inhibitors are relatively stable and nontoxic. 12, 14, and 15 are more potent BoNT/A LC inhibitors than 1. Additionally, 15 has excellent in vitro antimalarial efficacy, with IC90 values ranging from 4.45 to 12.11 nM against five Plasmodium falciparum (Pf) strains: W2, D6, C235, C2A, and C2B. The results indicate that the same level of inhibitory efficacy provided by 1 can be retained/exceeded with less structural complexity. 12, 14, and 15 provide new platforms for the development of more potent dual BoNT/A LC and P.f. inhibitors adhering to generally accepted chemical properties associated with the druggability of synthetic molecules.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Medicinal Chemistry
T1  - 4-Amino-7-chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity
VL  - 56
IS  - 14
SP  - 5860
EP  - 5871
DO  - 10.1021/jm4006077
ER  - 

@article{
author = "Opsenica, Igor and Tot, Mikloš and Gomba, Laura and Nuss, Jonathan E. and Sciotti, Richard J. and Bavari, Sina and Burnett, James C. and Šolaja, Bogdan A.",
year = "2013",
abstract = "Structurally simplified analogues of dual antimalarial and botulinum neurotoxin serotype A light chain (BoNT/A LC) inhibitor bis-aminoquinoline (1) were prepared. New compounds were designed to improve ligand efficiency while maintaining or exceeding the inhibitory potency of 1. Three of the new compounds are more active than 1 against both indications. Metabolically, the new inhibitors are relatively stable and nontoxic. 12, 14, and 15 are more potent BoNT/A LC inhibitors than 1. Additionally, 15 has excellent in vitro antimalarial efficacy, with IC90 values ranging from 4.45 to 12.11 nM against five Plasmodium falciparum (Pf) strains: W2, D6, C235, C2A, and C2B. The results indicate that the same level of inhibitory efficacy provided by 1 can be retained/exceeded with less structural complexity. 12, 14, and 15 provide new platforms for the development of more potent dual BoNT/A LC and P.f. inhibitors adhering to generally accepted chemical properties associated with the druggability of synthetic molecules.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Medicinal Chemistry",
title = "4-Amino-7-chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity",
volume = "56",
number = "14",
pages = "5860-5871",
doi = "10.1021/jm4006077"
}

Opsenica, I., Tot, M., Gomba, L., Nuss, J. E., Sciotti, R. J., Bavari, S., Burnett, J. C.,& Šolaja, B. A.. (2013). 4-Amino-7-chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. in Journal of Medicinal Chemistry
Amer Chemical Soc, Washington., 56(14), 5860-5871.
https://doi.org/10.1021/jm4006077

Opsenica I, Tot M, Gomba L, Nuss JE, Sciotti RJ, Bavari S, Burnett JC, Šolaja BA. 4-Amino-7-chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity. in Journal of Medicinal Chemistry. 2013;56(14):5860-5871.
doi:10.1021/jm4006077 .

Opsenica, Igor, Tot, Mikloš, Gomba, Laura, Nuss, Jonathan E., Sciotti, Richard J., Bavari, Sina, Burnett, James C., Šolaja, Bogdan A., "4-Amino-7-chloroquinolines: Probing Ligand Efficiency Provides Botulinum Neurotoxin Serotype A Light Chain Inhibitors with Significant Antiprotozoal Activity" in Journal of Medicinal Chemistry, 56, no. 14 (2013):5860-5871,
https://doi.org/10.1021/jm4006077 . .

TY  - DATA
AU  - Opsenica, Igor
AU  - Burnett, James C.
AU  - Gussio, Rick
AU  - Opsenica, Dejan M.
AU  - Todorović, Nina
AU  - Lanteri, Charlotte A.
AU  - Sciotti, Richard J.
AU  - Gettayacamin, Montip
AU  - Basilico, Nicoletta
AU  - Taramelli, Donatella
AU  - Nuss, Jonathan E.
AU  - Wanner, Laura
AU  - Panchal, Rekha G.
AU  - Šolaja, Bogdan A.
AU  - Bavari, Sina
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/3569
PB  - Amer Chemical Soc, Washington
T2  - Journal of Medicinal Chemistry
T1  - Supplementary data for article: Opsenica, I.; Burnett, J. C.; Gussio, R.; Opsenica, D. M.; Todorović, N.; Lanteri, C. A.; Sciotti, R. J.; Gettayacamin, M.; Basilico, N.; Taramelli, D.; et al. A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. Falciparum Malaria, and the Ebola Filovirus. Journal of Medicinal Chemistry 2011, 54 (5), 1157–1169. https://doi.org/10.1021/jm100938u
UR  - https://hdl.handle.net/21.15107/rcub_cherry_3569
ER  - 

@misc{
author = "Opsenica, Igor and Burnett, James C. and Gussio, Rick and Opsenica, Dejan M. and Todorović, Nina and Lanteri, Charlotte A. and Sciotti, Richard J. and Gettayacamin, Montip and Basilico, Nicoletta and Taramelli, Donatella and Nuss, Jonathan E. and Wanner, Laura and Panchal, Rekha G. and Šolaja, Bogdan A. and Bavari, Sina",
year = "2011",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Medicinal Chemistry",
title = "Supplementary data for article: Opsenica, I.; Burnett, J. C.; Gussio, R.; Opsenica, D. M.; Todorović, N.; Lanteri, C. A.; Sciotti, R. J.; Gettayacamin, M.; Basilico, N.; Taramelli, D.; et al. A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. Falciparum Malaria, and the Ebola Filovirus. Journal of Medicinal Chemistry 2011, 54 (5), 1157–1169. https://doi.org/10.1021/jm100938u",
url = "https://hdl.handle.net/21.15107/rcub_cherry_3569"
}

Opsenica, I., Burnett, J. C., Gussio, R., Opsenica, D. M., Todorović, N., Lanteri, C. A., Sciotti, R. J., Gettayacamin, M., Basilico, N., Taramelli, D., Nuss, J. E., Wanner, L., Panchal, R. G., Šolaja, B. A.,& Bavari, S.. (2011). Supplementary data for article: Opsenica, I.; Burnett, J. C.; Gussio, R.; Opsenica, D. M.; Todorović, N.; Lanteri, C. A.; Sciotti, R. J.; Gettayacamin, M.; Basilico, N.; Taramelli, D.; et al. A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. Falciparum Malaria, and the Ebola Filovirus. Journal of Medicinal Chemistry 2011, 54 (5), 1157–1169. https://doi.org/10.1021/jm100938u. in Journal of Medicinal Chemistry
Amer Chemical Soc, Washington..
https://hdl.handle.net/21.15107/rcub_cherry_3569

Opsenica I, Burnett JC, Gussio R, Opsenica DM, Todorović N, Lanteri CA, Sciotti RJ, Gettayacamin M, Basilico N, Taramelli D, Nuss JE, Wanner L, Panchal RG, Šolaja BA, Bavari S. Supplementary data for article: Opsenica, I.; Burnett, J. C.; Gussio, R.; Opsenica, D. M.; Todorović, N.; Lanteri, C. A.; Sciotti, R. J.; Gettayacamin, M.; Basilico, N.; Taramelli, D.; et al. A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. Falciparum Malaria, and the Ebola Filovirus. Journal of Medicinal Chemistry 2011, 54 (5), 1157–1169. https://doi.org/10.1021/jm100938u. in Journal of Medicinal Chemistry. 2011;.
https://hdl.handle.net/21.15107/rcub_cherry_3569 .

Opsenica, Igor, Burnett, James C., Gussio, Rick, Opsenica, Dejan M., Todorović, Nina, Lanteri, Charlotte A., Sciotti, Richard J., Gettayacamin, Montip, Basilico, Nicoletta, Taramelli, Donatella, Nuss, Jonathan E., Wanner, Laura, Panchal, Rekha G., Šolaja, Bogdan A., Bavari, Sina, "Supplementary data for article: Opsenica, I.; Burnett, J. C.; Gussio, R.; Opsenica, D. M.; Todorović, N.; Lanteri, C. A.; Sciotti, R. J.; Gettayacamin, M.; Basilico, N.; Taramelli, D.; et al. A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. Falciparum Malaria, and the Ebola Filovirus. Journal of Medicinal Chemistry 2011, 54 (5), 1157–1169. https://doi.org/10.1021/jm100938u" in Journal of Medicinal Chemistry (2011),
https://hdl.handle.net/21.15107/rcub_cherry_3569 .

TY  - JOUR
AU  - Opsenica, Igor
AU  - Burnett, James C.
AU  - Gussio, Rick
AU  - Opsenica, Dejan M.
AU  - Todorović, Nina
AU  - Lanteri, Charlotte A.
AU  - Sciotti, Richard J.
AU  - Gettayacamin, Montip
AU  - Basilico, Nicoletta
AU  - Taramelli, Donatella
AU  - Nuss, Jonathan E.
AU  - Wanner, Laura
AU  - Panchal, Rekha G.
AU  - Šolaja, Bogdan A.
AU  - Bavari, Sina
PY  - 2011
UR  - https://cherry.chem.bg.ac.rs/handle/123456789/1157
AB  - A 1,7-bis(alkylamino)diazachrysene-based small molecule was previously identified as an inhibitor of the botulinum neurotoxin serotype A light chain metalloprotease. Subsequently, a variety of derivatives of this chemotype were synthesized to develop structure activity relationships, and all are inhibitors of the BoNT/A LC. Three-dimensional analyses indicated that half of the originally discovered 1,7-DAAC structure superimposed well with 4-amino-7-chloroquinolinebased antimalarial agents. This observation led to the discovery that several of the 1,7-DAAC derivatives are potent in vitro inhibitors of Plasmodium falciparum and, in general, are more efficacious against CQ-resistant strains than against CQ-susceptible strains. In addition, by inhibiting beta-hematin formation, the most efficacious 1,7-DAAC-based antimalarials employ a mechanism of action analogous to that of 4,7-ACQ-based antimalarials and are well tolerated by normal cells. One candidate was also effective when administered orally in a rodent-based malaria model. Finally, the 1,7-DAAC-based derivatives were examined for Ebola filovirus inhibition in an assay employing Vero76 cells, and three provided promising antiviral activities and acceptably low toxicities.
PB  - Amer Chemical Soc, Washington
T2  - Journal of Medicinal Chemistry
T1  - A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. falciparum Malaria, and the Ebola Filovirus
VL  - 54
IS  - 5
SP  - 1157
EP  - 1169
DO  - 10.1021/jm100938u
ER  - 

@article{
author = "Opsenica, Igor and Burnett, James C. and Gussio, Rick and Opsenica, Dejan M. and Todorović, Nina and Lanteri, Charlotte A. and Sciotti, Richard J. and Gettayacamin, Montip and Basilico, Nicoletta and Taramelli, Donatella and Nuss, Jonathan E. and Wanner, Laura and Panchal, Rekha G. and Šolaja, Bogdan A. and Bavari, Sina",
year = "2011",
abstract = "A 1,7-bis(alkylamino)diazachrysene-based small molecule was previously identified as an inhibitor of the botulinum neurotoxin serotype A light chain metalloprotease. Subsequently, a variety of derivatives of this chemotype were synthesized to develop structure activity relationships, and all are inhibitors of the BoNT/A LC. Three-dimensional analyses indicated that half of the originally discovered 1,7-DAAC structure superimposed well with 4-amino-7-chloroquinolinebased antimalarial agents. This observation led to the discovery that several of the 1,7-DAAC derivatives are potent in vitro inhibitors of Plasmodium falciparum and, in general, are more efficacious against CQ-resistant strains than against CQ-susceptible strains. In addition, by inhibiting beta-hematin formation, the most efficacious 1,7-DAAC-based antimalarials employ a mechanism of action analogous to that of 4,7-ACQ-based antimalarials and are well tolerated by normal cells. One candidate was also effective when administered orally in a rodent-based malaria model. Finally, the 1,7-DAAC-based derivatives were examined for Ebola filovirus inhibition in an assay employing Vero76 cells, and three provided promising antiviral activities and acceptably low toxicities.",
publisher = "Amer Chemical Soc, Washington",
journal = "Journal of Medicinal Chemistry",
title = "A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. falciparum Malaria, and the Ebola Filovirus",
volume = "54",
number = "5",
pages = "1157-1169",
doi = "10.1021/jm100938u"
}

Opsenica, I., Burnett, J. C., Gussio, R., Opsenica, D. M., Todorović, N., Lanteri, C. A., Sciotti, R. J., Gettayacamin, M., Basilico, N., Taramelli, D., Nuss, J. E., Wanner, L., Panchal, R. G., Šolaja, B. A.,& Bavari, S.. (2011). A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. falciparum Malaria, and the Ebola Filovirus. in Journal of Medicinal Chemistry
Amer Chemical Soc, Washington., 54(5), 1157-1169.
https://doi.org/10.1021/jm100938u

Opsenica I, Burnett JC, Gussio R, Opsenica DM, Todorović N, Lanteri CA, Sciotti RJ, Gettayacamin M, Basilico N, Taramelli D, Nuss JE, Wanner L, Panchal RG, Šolaja BA, Bavari S. A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. falciparum Malaria, and the Ebola Filovirus. in Journal of Medicinal Chemistry. 2011;54(5):1157-1169.
doi:10.1021/jm100938u .

Opsenica, Igor, Burnett, James C., Gussio, Rick, Opsenica, Dejan M., Todorović, Nina, Lanteri, Charlotte A., Sciotti, Richard J., Gettayacamin, Montip, Basilico, Nicoletta, Taramelli, Donatella, Nuss, Jonathan E., Wanner, Laura, Panchal, Rekha G., Šolaja, Bogdan A., Bavari, Sina, "A Chemotype That Inhibits Three Unrelated Pathogenic Targets: The Botulinum Neurotoxin Serotype A Light Chain, P. falciparum Malaria, and the Ebola Filovirus" in Journal of Medicinal Chemistry, 54, no. 5 (2011):1157-1169,
https://doi.org/10.1021/jm100938u . .

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 . .