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Items: 1 to 20 of 51


Genetic, Biochemical, and Structural Characterization of CMY-136 β-Lactamase, a Peculiar CMY-2 Variant.

Zavala A, Retailleau P, Elisée E, Iorga BI, Naas T.

ACS Infect Dis. 2019 Apr 12;5(4):528-538. doi: 10.1021/acsinfecdis.8b00240. Epub 2019 Mar 7.


Deleting a Chromatin Remodeling Gene Increases the Diversity of Secondary Metabolites Produced by Colletotrichum higginsianum.

Dallery JF, Le Goff G, Adelin E, Iorga BI, Pigné S, O'Connell RJ, Ouazzani J.

J Nat Prod. 2019 Apr 26;82(4):813-822. doi: 10.1021/acs.jnatprod.8b00796. Epub 2019 Feb 18.


Mitochondrial complex III Qi -site inhibitor resistance mutations found in laboratory selected mutants and field isolates.

Mounkoro P, Michel T, Benhachemi R, Surpateanu G, Iorga BI, Fisher N, Meunier B.

Pest Manag Sci. 2018 Nov 13. doi: 10.1002/ps.5264. [Epub ahead of print]


Blinded evaluation of cathepsin S inhibitors from the D3RGC3 dataset using molecular docking and free energy calculations.

Chaput L, Selwa E, Elisée E, Iorga BI.

J Comput Aided Mol Des. 2019 Jan;33(1):93-103. doi: 10.1007/s10822-018-0161-7. Epub 2018 Sep 11.


SAMPL6: calculation of macroscopic pKa values from ab initio quantum mechanical free energies.

Selwa E, Kenney IM, Beckstein O, Iorga BI.

J Comput Aided Mol Des. 2018 Oct;32(10):1203-1216. doi: 10.1007/s10822-018-0138-6. Epub 2018 Aug 6.


mTOR Inhibition via Displacement of Phosphatidic Acid Induces Enhanced Cytotoxicity Specifically in Cancer Cells.

Nguyen TL, Nokin MJ, Egorov M, Tomé M, Bodineau C, Di Primo C, Minder L, Wdzieczak-Bakala J, Garcia-Alvarez MC, Bignon J, Thoison O, Delpech B, Surpateanu G, Frapart YM, Peyrot F, Abbas K, Terés S, Evrard S, Khatib AM, Soubeyran P, Iorga BI, Durán RV, Collin P.

Cancer Res. 2018 Sep 15;78(18):5384-5397. doi: 10.1158/0008-5472.CAN-18-0232. Epub 2018 Jul 27.


Genetic and Biochemical Characterization of OXA-519, a Novel OXA-48-Like β-Lactamase.

Dabos L, Bogaerts P, Bonnin RA, Zavala A, Sacré P, Iorga BI, Huang DT, Glupczynski Y, Naas T.

Antimicrob Agents Chemother. 2018 Jul 27;62(8). pii: e00469-18. doi: 10.1128/AAC.00469-18. Print 2018 Aug.


The antimalarial compound ELQ-400 is an unusual inhibitor of the bc1 complex, targeting both Qo and Qi sites.

Song Z, Iorga BI, Mounkoro P, Fisher N, Meunier B.

FEBS Lett. 2018 Apr;592(8):1346-1356. doi: 10.1002/1873-3468.13035. Epub 2018 Mar 26.


Prorocentrolide-A from Cultured Prorocentrum lima Dinoflagellates Collected in Japan Blocks Sub-Types of Nicotinic Acetylcholine Receptors.

Amar M, Aráoz R, Iorga BI, Yasumoto T, Servent D, Molgó J.

Toxins (Basel). 2018 Feb 28;10(3). pii: E97. doi: 10.3390/toxins10030097.


(+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity.

Gény C, Abou Samra A, Retailleau P, Iorga BI, Nedev H, Awang K, Roussi F, Litaudon M, Dumontet V.

J Nat Prod. 2017 Dec 22;80(12):3179-3185. doi: 10.1021/acs.jnatprod.7b00494. Epub 2017 Nov 21.


Blinded evaluation of farnesoid X receptor (FXR) ligands binding using molecular docking and free energy calculations.

Selwa E, Elisée E, Zavala A, Iorga BI.

J Comput Aided Mol Des. 2018 Jan;32(1):273-286. doi: 10.1007/s10822-017-0054-1. Epub 2017 Sep 2.


Beta-lactamase database (BLDB) - structure and function.

Naas T, Oueslati S, Bonnin RA, Dabos ML, Zavala A, Dortet L, Retailleau P, Iorga BI.

J Enzyme Inhib Med Chem. 2017 Dec;32(1):917-919. doi: 10.1080/14756366.2017.1344235.


Cyclic imine toxins from dinoflagellates: a growing family of potent antagonists of the nicotinic acetylcholine receptors.

Molgó J, Marchot P, Aráoz R, Benoit E, Iorga BI, Zakarian A, Taylor P, Bourne Y, Servent D.

J Neurochem. 2017 Aug;142 Suppl 2:41-51. doi: 10.1111/jnc.13995. Epub 2017 Mar 21. Review.


Ligandbook: an online repository for small and drug-like molecule force field parameters.

Domanski J, Beckstein O, Iorga BI.

Bioinformatics. 2017 Jun 1;33(11):1747-1749. doi: 10.1093/bioinformatics/btx037.


Characterization of BRPMBL, the Bleomycin Resistance Protein Associated with the Carbapenemase NDM.

Dortet L, Girlich D, Virlouvet AL, Poirel L, Nordmann P, Iorga BI, Naas T.

Antimicrob Agents Chemother. 2017 Feb 23;61(3). pii: e02413-16. doi: 10.1128/AAC.02413-16. Print 2017 Mar.


Euphorbia dendroides Latex as a Source of Jatrophane Esters: Isolation, Structural Analysis, Conformational Study, and Anti-CHIKV Activity.

Esposito M, Nothias LF, Nedev H, Gallard JF, Leyssen P, Retailleau P, Costa J, Roussi F, Iorga BI, Paolini J, Litaudon M.

J Nat Prod. 2016 Nov 23;79(11):2873-2882. Epub 2016 Oct 27.


Molecular docking performance evaluated on the D3R Grand Challenge 2015 drug-like ligand datasets.

Selwa E, Martiny VY, Iorga BI.

J Comput Aided Mol Des. 2016 Sep;30(9):829-839. Epub 2016 Oct 3.


Prediction of cyclohexane-water distribution coefficients for the SAMPL5 data set using molecular dynamics simulations with the OPLS-AA force field.

Kenney IM, Beckstein O, Iorga BI.

J Comput Aided Mol Des. 2016 Nov;30(11):1045-1058. doi: 10.1007/s10822-016-9949-5. Epub 2016 Aug 31.


The Dinoflagellate Toxin 20-Methyl Spirolide-G Potently Blocks Skeletal Muscle and Neuronal Nicotinic Acetylcholine Receptors.

Couesnon A, Aráoz R, Iorga BI, Benoit E, Reynaud M, Servent D, Molgó J.

Toxins (Basel). 2016 Aug 24;8(9). pii: E249. doi: 10.3390/toxins8090249.


Structural and Functional Aspects of Class A Carbapenemases.

Naas T, Dortet L, Iorga BI.

Curr Drug Targets. 2016;17(9):1006-28. Review.

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