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NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors.

Chemical science

Li GB, Abboud MI, Brem J, Someya H, Lohans CT, Yang SY, Spencer J, Wareham DW, McDonough MA, Schofield CJ.
PMID: 28451231
Chem Sci. 2017 Feb 01;8(2):928-937. doi: 10.1039/c6sc04524c. Epub 2016 Dec 14.

There are no clinically useful inhibitors of metallo-β-lactamases (MBLs), which are a growing problem because they hydrolyse almost all β-lactam antibacterials. Inhibition by most reported MBL inhibitors involves zinc ion chelation. A structure-based virtual screening approach combined with NMR...

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Li GB, Abboud MI, Brem J, et al. NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors. Chem Sci. 2016;8(2):928-937doi: 10.1039/c6sc04524c.
Li, G. B., Abboud, M. I., Brem, J., Someya, H., Lohans, C. T., Yang, S. Y., Spencer, J., Wareham, D. W., McDonough, M. A., & Schofield, C. J. (2017). NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors. Chemical science, 8(2), 928-937. https://doi.org/10.1039/c6sc04524c
Li, Guo-Bo, et al. "NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors." Chemical science vol. 8,2 (2017): 928-937. doi: https://doi.org/10.1039/c6sc04524c
Li GB, Abboud MI, Brem J, Someya H, Lohans CT, Yang SY, Spencer J, Wareham DW, McDonough MA, Schofield CJ. NMR-filtered virtual screening leads to non-metal chelating metallo-β-lactamase inhibitors. Chem Sci. 2017 Feb 01;8(2):928-937. doi: 10.1039/c6sc04524c. Epub 2016 Dec 14. PMID: 28451231; PMCID: PMC5369532.
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Dioxo-Fluoroalkoxide Tungsten(VI) Complexes for Growth of WOx Thin Films by Aerosol-Assisted Chemical Vapor Deposition.

Inorganic chemistry

Bonsu RO, Kim H, O'Donohue C, Korotkov RY, Abboud KA, Anderson TJ, McElwee-White L.
PMID: 26172992
Inorg Chem. 2015 Aug 03;54(15):7536-47. doi: 10.1021/acs.inorgchem.5b01124. Epub 2015 Jul 14.

The soluble bis(fluoroalkoxide) dioxo tungsten(VI) complexes WO2(OR)2(DME) [1, R = C(CF3)2CH3; 2, R = C(CF3)3] have been synthesized by alkoxide-chloride metathesis and evaluated as precursors for aerosol-assisted chemical vapor deposition (AACVD) of WOx. The (1)H NMR and (19)F NMR...

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Bonsu RO, Kim H, O'Donohue C, et al. Dioxo-Fluoroalkoxide Tungsten(VI) Complexes for Growth of WOx Thin Films by Aerosol-Assisted Chemical Vapor Deposition. Inorg Chem. 2015;54(15):7536-47doi: 10.1021/acs.inorgchem.5b01124.
Bonsu, R. O., Kim, H., O'Donohue, C., Korotkov, R. Y., Abboud, K. A., Anderson, T. J., & McElwee-White, L. (2015). Dioxo-Fluoroalkoxide Tungsten(VI) Complexes for Growth of WOx Thin Films by Aerosol-Assisted Chemical Vapor Deposition. Inorganic chemistry, 54(15), 7536-47. https://doi.org/10.1021/acs.inorgchem.5b01124
Bonsu, Richard O, et al. "Dioxo-Fluoroalkoxide Tungsten(VI) Complexes for Growth of WOx Thin Films by Aerosol-Assisted Chemical Vapor Deposition." Inorganic chemistry vol. 54,15 (2015): 7536-47. doi: https://doi.org/10.1021/acs.inorgchem.5b01124
Bonsu RO, Kim H, O'Donohue C, Korotkov RY, Abboud KA, Anderson TJ, McElwee-White L. Dioxo-Fluoroalkoxide Tungsten(VI) Complexes for Growth of WOx Thin Films by Aerosol-Assisted Chemical Vapor Deposition. Inorg Chem. 2015 Aug 03;54(15):7536-47. doi: 10.1021/acs.inorgchem.5b01124. Epub 2015 Jul 14. PMID: 26172992.
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Fast "Wittig-like" reactions as a consequence of the inorganic enamine effect.

Journal of the American Chemical Society

Gonsales SA, Pascualini ME, Ghiviriga I, Abboud KA, Veige AS.
PMID: 25793937
J Am Chem Soc. 2015 Apr 15;137(14):4840-5. doi: 10.1021/jacs.5b01599. Epub 2015 Apr 02.

The tungsten alkylidyne [CF3-ONO]W≡CC(CH3)3(THF)2 (3) {where CF3-ONO = (MeC6H3[C(CF3)2O])2N(3-)} supported by a trianionic pincer-type ligand demonstrates enhanced nucleophilicity in unusually fast "Wittig-like" reactions. Experiments are designed to provide support for an inorganic enamine effect that is the origin of...

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Gonsales SA, Pascualini ME, Ghiviriga I, et al. Fast "Wittig-like" reactions as a consequence of the inorganic enamine effect. J Am Chem Soc. 2015;137(14):4840-5doi: 10.1021/jacs.5b01599.
Gonsales, S. A., Pascualini, M. E., Ghiviriga, I., Abboud, K. A., & Veige, A. S. (2015). Fast "Wittig-like" reactions as a consequence of the inorganic enamine effect. Journal of the American Chemical Society, 137(14), 4840-5. https://doi.org/10.1021/jacs.5b01599
Gonsales, Stella A, et al. "Fast "Wittig-like" reactions as a consequence of the inorganic enamine effect." Journal of the American Chemical Society vol. 137,14 (2015): 4840-5. doi: https://doi.org/10.1021/jacs.5b01599
Gonsales SA, Pascualini ME, Ghiviriga I, Abboud KA, Veige AS. Fast "Wittig-like" reactions as a consequence of the inorganic enamine effect. J Am Chem Soc. 2015 Apr 15;137(14):4840-5. doi: 10.1021/jacs.5b01599. Epub 2015 Apr 02. PMID: 25793937.
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A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site.

Chemical communications (Cambridge, England)

Lee Y, Abboud KA, García-Serres R, Murray LJ.
PMID: 27363672
Chem Commun (Camb). 2016 Jul 28;52(59):9295-8. doi: 10.1039/c6cc04671a. Epub 2016 Jul 01.

A μ3-sulfide bridged triiron cluster(ii,ii,iii) supported by a cyclophane ligand undergoes metal-based reduction to yield an all-ferrous species. The latter complex incorporates a three-coordinate iron center that provides an accessible coordination site to a solvent molecule.

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Lee Y, Abboud KA, García-Serres R, et al. A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site. Chem Commun (Camb). 2016;52(59):9295-8doi: 10.1039/c6cc04671a.
Lee, Y., Abboud, K. A., García-Serres, R., & Murray, L. J. (2016). A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site. Chemical communications (Cambridge, England), 52(59), 9295-8. https://doi.org/10.1039/c6cc04671a
Lee, Yousoon, et al. "A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site." Chemical communications (Cambridge, England) vol. 52,59 (2016): 9295-8. doi: https://doi.org/10.1039/c6cc04671a
Lee Y, Abboud KA, García-Serres R, Murray LJ. A three-coordinate Fe(ii) center within a [3Fe-(μ3-S)] cluster that provides an accessible coordination site. Chem Commun (Camb). 2016 Jul 28;52(59):9295-8. doi: 10.1039/c6cc04671a. Epub 2016 Jul 01. PMID: 27363672.
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Single-shot full strain tensor determination with microbeam X-ray Laue diffraction and a two-dimensional energy-dispersive detector.

Journal of applied crystallography

Abboud A, Kirchlechner C, Keckes J, Conka Nurdan T, Send S, Micha JS, Ulrich O, Hartmann R, Strüder L, Pietsch U.
PMID: 28656042
J Appl Crystallogr. 2017 May 30;50:901-908. doi: 10.1107/S1600576717005581. eCollection 2017 Jun 01.

The full strain and stress tensor determination in a triaxially stressed single crystal using X-ray diffraction requires a series of lattice spacing measurements at different crystal orientations. This can be achieved using a tunable X-ray source. This article reports...

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Abboud A, Kirchlechner C, Keckes J, et al. Single-shot full strain tensor determination with microbeam X-ray Laue diffraction and a two-dimensional energy-dispersive detector. J Appl Crystallogr. 2017;50:901-908doi: 10.1107/S1600576717005581.
Abboud, A., Kirchlechner, C., Keckes, J., Conka Nurdan, T., Send, S., Micha, J. S., Ulrich, O., Hartmann, R., Strüder, L., & Pietsch, U. (2017). Single-shot full strain tensor determination with microbeam X-ray Laue diffraction and a two-dimensional energy-dispersive detector. Journal of applied crystallography, 50901-908. https://doi.org/10.1107/S1600576717005581
Abboud, A, et al. "Single-shot full strain tensor determination with microbeam X-ray Laue diffraction and a two-dimensional energy-dispersive detector." Journal of applied crystallography vol. 50 (2017): 901-908. doi: https://doi.org/10.1107/S1600576717005581
Abboud A, Kirchlechner C, Keckes J, Conka Nurdan T, Send S, Micha JS, Ulrich O, Hartmann R, Strüder L, Pietsch U. Single-shot full strain tensor determination with microbeam X-ray Laue diffraction and a two-dimensional energy-dispersive detector. J Appl Crystallogr. 2017 May 30;50:901-908. doi: 10.1107/S1600576717005581. eCollection 2017 Jun 01. PMID: 28656042; PMCID: PMC5458596.
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Inflammation Following Traumatic Brain Injury in Humans: Insights from Data-Driven and Mechanistic Models into Survival and Death.

Frontiers in pharmacology

Abboud A, Mi Q, Puccio A, Okonkwo D, Buliga M, Constantine G, Vodovotz Y.
PMID: 27729864
Front Pharmacol. 2016 Sep 27;7:342. doi: 10.3389/fphar.2016.00342. eCollection 2016.

Inflammation induced by traumatic brain injury (TBI) is a complex mediator of morbidity and mortality. We have previously demonstrated the utility of both data-driven and mechanistic models in settings of traumatic injury. We hypothesized that differential dynamic inflammation programs...

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Abboud A, Mi Q, Puccio A, et al. Inflammation Following Traumatic Brain Injury in Humans: Insights from Data-Driven and Mechanistic Models into Survival and Death. Front Pharmacol. 2016;7:342doi: 10.3389/fphar.2016.00342.
Abboud, A., Mi, Q., Puccio, A., Okonkwo, D., Buliga, M., Constantine, G., & Vodovotz, Y. (2016). Inflammation Following Traumatic Brain Injury in Humans: Insights from Data-Driven and Mechanistic Models into Survival and Death. Frontiers in pharmacology, 7342. https://doi.org/10.3389/fphar.2016.00342
Abboud, Andrew, et al. "Inflammation Following Traumatic Brain Injury in Humans: Insights from Data-Driven and Mechanistic Models into Survival and Death." Frontiers in pharmacology vol. 7 (2016): 342. doi: https://doi.org/10.3389/fphar.2016.00342
Abboud A, Mi Q, Puccio A, Okonkwo D, Buliga M, Constantine G, Vodovotz Y. Inflammation Following Traumatic Brain Injury in Humans: Insights from Data-Driven and Mechanistic Models into Survival and Death. Front Pharmacol. 2016 Sep 27;7:342. doi: 10.3389/fphar.2016.00342. eCollection 2016. PMID: 27729864; PMCID: PMC5037938.
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Di-μ-azido-di-azidodi-μ-oxalato-di-histamine-tetra-copper(II) 0.9-hydrate.

Acta crystallographica. Section E, Structure reports online

Liu C, Abboud KA.
PMID: 23794998
Acta Crystallogr Sect E Struct Rep Online. 2013 May 22;69:m337-8. doi: 10.1107/S1600536813013329. Print 2013 Jun 01.

The title compound, [Cu4(C2O4)2(N3)4(C5H9N3)2]·0.9H2O, contains a tetranuclear Cu(II)-based molecule composed of two oxalate-bridged Cu(II) dimers linked through end-on azide ions and related by an inversion center. The tetranuclear unit contains two crystallographically independent Cu(II) ions. One Cu(II) ion coordinates...

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Liu C, Abboud KA. Di-μ-azido-di-azidodi-μ-oxalato-di-histamine-tetra-copper(II) 0.9-hydrate. Acta Crystallogr Sect E Struct Rep Online. 2013;69:m337-8doi: 10.1107/S1600536813013329.
Liu, C., & Abboud, K. A. (2013). Di-μ-azido-di-azidodi-μ-oxalato-di-histamine-tetra-copper(II) 0.9-hydrate. Acta crystallographica. Section E, Structure reports online, 69m337-8. https://doi.org/10.1107/S1600536813013329
Liu, Chen, and Abboud, Khalil A. "Di-μ-azido-di-azidodi-μ-oxalato-di-histamine-tetra-copper(II) 0.9-hydrate." Acta crystallographica. Section E, Structure reports online vol. 69 (2013): m337-8. doi: https://doi.org/10.1107/S1600536813013329
Liu C, Abboud KA. Di-μ-azido-di-azidodi-μ-oxalato-di-histamine-tetra-copper(II) 0.9-hydrate. Acta Crystallogr Sect E Struct Rep Online. 2013 May 22;69:m337-8. doi: 10.1107/S1600536813013329. Print 2013 Jun 01. PMID: 23794998; PMCID: PMC3684896.
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Nitride-bridged triiron complex and its relevance to dinitrogen activation.

Inorganic chemistry

Ermert DM, Gordon JB, Abboud KA, Murray LJ.
PMID: 26052673
Inorg Chem. 2015 Oct 05;54(19):9282-9. doi: 10.1021/acs.inorgchem.5b00825. Epub 2015 Jun 08.

Using a simple metathesis approach, the triiron(II) tribromide complex Fe3Br3L (1) reacts with tetrabutylammonium azide to afford the monoazide dibromide analogue Fe3(Br)2(N3)L (2) in high yield. The inclusion of azide was confirmed by IR spectroscopy with a ν(N3) =...

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Ermert DM, Gordon JB, Abboud KA, et al. Nitride-bridged triiron complex and its relevance to dinitrogen activation. Inorg Chem. 2015;54(19):9282-9doi: 10.1021/acs.inorgchem.5b00825.
Ermert, D. M., Gordon, J. B., Abboud, K. A., & Murray, L. J. (2015). Nitride-bridged triiron complex and its relevance to dinitrogen activation. Inorganic chemistry, 54(19), 9282-9. https://doi.org/10.1021/acs.inorgchem.5b00825
Ermert, David M, et al. "Nitride-bridged triiron complex and its relevance to dinitrogen activation." Inorganic chemistry vol. 54,19 (2015): 9282-9. doi: https://doi.org/10.1021/acs.inorgchem.5b00825
Ermert DM, Gordon JB, Abboud KA, Murray LJ. Nitride-bridged triiron complex and its relevance to dinitrogen activation. Inorg Chem. 2015 Oct 05;54(19):9282-9. doi: 10.1021/acs.inorgchem.5b00825. Epub 2015 Jun 08. PMID: 26052673.
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Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au₄ repeating units.

Dalton transactions (Cambridge, England : 2003)

Yang X, Wang S, Ghiviriga I, Abboud KA, Veige AS.
PMID: 26027804
Dalton Trans. 2015 Jul 07;44(25):11437-43. doi: 10.1039/c5dt00282f.

A novel synthetic method to create gold based metallo-oligomers/polymers via the combination of inorganic click (iClick) with intermolecular aurophilic interactions is demonstrated. Complexes [PEt3Au]4(μ-N3C2C6H5) (1) and [PPhMe2Au]4(μ-N3C2C6H5) (2) and {[PEt3Au]4[(μ-N3C2)2-9,9-dihexyl-9H-fluorene]}n (8) have been synthesized via iClick. The tetranuclear structures...

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Yang X, Wang S, Ghiviriga I, et al. Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au₄ repeating units. Dalton Trans. 2015;44(25):11437-43doi: 10.1039/c5dt00282f.
Yang, X., Wang, S., Ghiviriga, I., Abboud, K. A., & Veige, A. S. (2015). Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au₄ repeating units. Dalton transactions (Cambridge, England : 2003), 44(25), 11437-43. https://doi.org/10.1039/c5dt00282f
Yang, Xi, et al. "Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au₄ repeating units." Dalton transactions (Cambridge, England : 2003) vol. 44,25 (2015): 11437-43. doi: https://doi.org/10.1039/c5dt00282f
Yang X, Wang S, Ghiviriga I, Abboud KA, Veige AS. Organogold oligomers: exploiting iClick and aurophilic cluster formation to prepare solution stable Au₄ repeating units. Dalton Trans. 2015 Jul 07;44(25):11437-43. doi: 10.1039/c5dt00282f. PMID: 26027804.
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Genome-wide association analysis confirms and extends the association of SLC2A9 with serum uric acid levels to Mexican Americans.

Frontiers in genetics

Voruganti VS, Kent JW, Debnath S, Cole SA, Haack K, Göring HH, Carless MA, Curran JE, Johnson MP, Almasy L, Dyer TD, Maccluer JW, Moses EK, Abboud HE, Mahaney MC, Blangero J, Comuzzie AG.
PMID: 24379826
Front Genet. 2013 Dec 16;4:279. doi: 10.3389/fgene.2013.00279. eCollection 2013.

Increased serum uric acid (SUA) is a risk factor for gout and renal and cardiovascular disease (CVD). The purpose of this study was to identify genetic factors that affect the variation in SUA in 632 Mexican Americans participants of...

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Voruganti VS, Kent JW, Debnath S, et al. Genome-wide association analysis confirms and extends the association of SLC2A9 with serum uric acid levels to Mexican Americans. Front Genet. 2013;4:279doi: 10.3389/fgene.2013.00279.
Voruganti, V. S., Kent, J. W., Debnath, S., Cole, S. A., Haack, K., Göring, H. H., Carless, M. A., Curran, J. E., Johnson, M. P., Almasy, L., Dyer, T. D., Maccluer, J. W., Moses, E. K., Abboud, H. E., Mahaney, M. C., Blangero, J., & Comuzzie, A. G. (2013). Genome-wide association analysis confirms and extends the association of SLC2A9 with serum uric acid levels to Mexican Americans. Frontiers in genetics, 4279. https://doi.org/10.3389/fgene.2013.00279
Voruganti, Venkata Saroja, et al. "Genome-wide association analysis confirms and extends the association of SLC2A9 with serum uric acid levels to Mexican Americans." Frontiers in genetics vol. 4 (2013): 279. doi: https://doi.org/10.3389/fgene.2013.00279
Voruganti VS, Kent JW, Debnath S, Cole SA, Haack K, Göring HH, Carless MA, Curran JE, Johnson MP, Almasy L, Dyer TD, Maccluer JW, Moses EK, Abboud HE, Mahaney MC, Blangero J, Comuzzie AG. Genome-wide association analysis confirms and extends the association of SLC2A9 with serum uric acid levels to Mexican Americans. Front Genet. 2013 Dec 16;4:279. doi: 10.3389/fgene.2013.00279. eCollection 2013. PMID: 24379826; PMCID: PMC3863993.
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Au-iClick mirrors the mechanism of copper catalyzed azide-alkyne cycloaddition (CuAAC).

Dalton transactions (Cambridge, England : 2003)

Powers AR, Ghiviriga I, Abboud KA, Veige AS.
PMID: 26220056
Dalton Trans. 2015 Sep 07;44(33):14747-52. doi: 10.1039/c5dt02405f.

This report outlines the investigation of the iClick mechanism between gold(i)-azides and gold(i)-acetylides to yield digold triazolates. Isolation of digold triazolate complexes offer compelling support for the role of two copper(i) ions in CuAAC. In addition, a kinetic investigation...

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Powers AR, Ghiviriga I, Abboud KA, et al. Au-iClick mirrors the mechanism of copper catalyzed azide-alkyne cycloaddition (CuAAC). Dalton Trans. 2015;44(33):14747-52doi: 10.1039/c5dt02405f.
Powers, A. R., Ghiviriga, I., Abboud, K. A., & Veige, A. S. (2015). Au-iClick mirrors the mechanism of copper catalyzed azide-alkyne cycloaddition (CuAAC). Dalton transactions (Cambridge, England : 2003), 44(33), 14747-52. https://doi.org/10.1039/c5dt02405f
Powers, Andrew R, et al. "Au-iClick mirrors the mechanism of copper catalyzed azide-alkyne cycloaddition (CuAAC)." Dalton transactions (Cambridge, England : 2003) vol. 44,33 (2015): 14747-52. doi: https://doi.org/10.1039/c5dt02405f
Powers AR, Ghiviriga I, Abboud KA, Veige AS. Au-iClick mirrors the mechanism of copper catalyzed azide-alkyne cycloaddition (CuAAC). Dalton Trans. 2015 Sep 07;44(33):14747-52. doi: 10.1039/c5dt02405f. PMID: 26220056.
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Improving learning about familial risks using a multicomponent approach: the GRACE program.

Personalized medicine

Arar N, Delgado E, Lee S, Abboud HE.
PMID: 23682294
Per Med. 2013 Jan 01;10(1):35-44. doi: 10.2217/pme.12.107.

AIM: To enhance learning (knowledge, attitudes and practices) about the importance of family health history (FHH) information and familial risks.METHODS: A pre-post design with one group was employed in this study. Five learning sessions were conducted with a community-based...

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Arar N, Delgado E, Lee S, et al. Improving learning about familial risks using a multicomponent approach: the GRACE program. Per Med. 2013;10(1):35-44doi: 10.2217/pme.12.107.
Arar, N., Delgado, E., Lee, S., & Abboud, H. E. (2013). Improving learning about familial risks using a multicomponent approach: the GRACE program. Personalized medicine, 10(1), 35-44. https://doi.org/10.2217/pme.12.107
Arar, Nedal, et al. "Improving learning about familial risks using a multicomponent approach: the GRACE program." Personalized medicine vol. 10,1 (2013): 35-44. doi: https://doi.org/10.2217/pme.12.107
Arar N, Delgado E, Lee S, Abboud HE. Improving learning about familial risks using a multicomponent approach: the GRACE program. Per Med. 2013 Jan 01;10(1):35-44. doi: 10.2217/pme.12.107. PMID: 23682294; PMCID: PMC3652483.
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