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Items: 1 to 50 of 74

1.

Subclinical Saccadic Eye Movement Dysfunction in Pediatric Multiple Sclerosis.

Yousef A, Devereux M, Gourraud PA, Jonzzon S, Suleiman L, Waubant E, Green A, Graves JS.

J Child Neurol. 2018 Nov 21:883073818807787. doi: 10.1177/0883073818807787. [Epub ahead of print]

PMID:
30463467
2.

Anti-Trichomonas vaginalis activity of 1,10-phenanthroline-5,6-dione-based metallodrugs and synergistic effect with metronidazole.

Vargas Rigo G, Petro-Silveira B, Devereux M, McCann M, Souza Dos Santos AL, Tasca T.

Parasitology. 2018 Sep 12:1-5. doi: 10.1017/S003118201800152X. [Epub ahead of print]

PMID:
30207253
3.

Oligodendrocyte-encoded Kir4.1 function is required for axonal integrity.

Schirmer L, Möbius W, Zhao C, Cruz-Herranz A, Ben Haim L, Cordano C, Shiow LR, Kelley KW, Sadowski B, Timmons G, Pröbstel AK, Wright JN, Sin JH, Devereux M, Morrison DE, Chang SM, Sabeur K, Green AJ, Nave KA, Franklin RJ, Rowitch DH.

Elife. 2018 Sep 11;7. pii: e36428. doi: 10.7554/eLife.36428.

4.

Tetrameric and polymeric silver complexes of the omeprazole scaffold; synthesis, structure, in vitro and in vivo antimicrobial activities and DNA interaction.

Jakobsen V, Viganor L, Blanco-Fernández A, Howe O, Devereux M, McKenzie CJ, McKee V.

J Inorg Biochem. 2018 Sep;186:317-328. doi: 10.1016/j.jinorgbio.2018.05.018. Epub 2018 May 31.

PMID:
30025225
5.

Unprecedented in Vitro Antitubercular Activitiy of Manganese(II) Complexes Containing 1,10-Phenanthroline and Dicarboxylate Ligands: Increased Activity, Superior Selectivity, and Lower Toxicity in Comparison to Their Copper(II) Analogs.

McCarron P, McCann M, Devereux M, Kavanagh K, Skerry C, Karakousis PC, Aor AC, Mello TP, Santos ALS, Campos DL, Pavan FR.

Front Microbiol. 2018 Jul 2;9:1432. doi: 10.3389/fmicb.2018.01432. eCollection 2018.

6.

In-vivo evaluation of the response of Galleria mellonella larvae to novel copper(II) phenanthroline-phenazine complexes.

Rochford G, Molphy Z, Browne N, Surlis C, Devereux M, McCann M, Kellett A, Howe O, Kavanagh K.

J Inorg Biochem. 2018 Sep;186:135-146. doi: 10.1016/j.jinorgbio.2018.05.020. Epub 2018 Jun 1.

PMID:
29906780
7.

Targeting the Folate Receptor: Improving Efficacy in Inorganic Medicinal Chemistry.

Carron PM, Crowley A, O'Shea D, McCann M, Howe O, Hunt M, Devereux M.

Curr Med Chem. 2018;25(23):2675-2708. doi: 10.2174/0929867325666180209143715. Review.

PMID:
29424300
8.

Minimal distributed charges: Multipolar quality at the cost of point charge electrostatics.

Unke OT, Devereux M, Meuwly M.

J Chem Phys. 2017 Oct 28;147(16):161712. doi: 10.1063/1.4993424.

PMID:
29096479
9.

Clemastine fumarate as a remyelinating therapy for multiple sclerosis (ReBUILD): a randomised, controlled, double-blind, crossover trial.

Green AJ, Gelfand JM, Cree BA, Bevan C, Boscardin WJ, Mei F, Inman J, Arnow S, Devereux M, Abounasr A, Nobuta H, Zhu A, Friessen M, Gerona R, von Büdingen HC, Henry RG, Hauser SL, Chan JR.

Lancet. 2017 Dec 2;390(10111):2481-2489. doi: 10.1016/S0140-6736(17)32346-2. Epub 2017 Oct 10.

10.

Antifungal Potential of Copper(II), Manganese(II) and Silver(I) 1,10-Phenanthroline Chelates Against Multidrug-Resistant Fungal Species Forming the Candida haemulonii Complex: Impact on the Planktonic and Biofilm Lifestyles.

Gandra RM, Mc Carron P, Fernandes MF, Ramos LS, Mello TP, Aor AC, Branquinha MH, McCann M, Devereux M, Santos ALS.

Front Microbiol. 2017 Jul 11;8:1257. doi: 10.3389/fmicb.2017.01257. eCollection 2017.

11.

1,10-Phenanthroline-5,6-Dione-Based Compounds Are Effective in Disturbing Crucial Physiological Events of Phialophora verrucosa.

Granato MQ, Gonçalves DS, Seabra SH, McCann M, Devereux M, Dos Santos AL, Kneipp LF.

Front Microbiol. 2017 Jan 30;8:76. doi: 10.3389/fmicb.2017.00076. eCollection 2017.

12.

Novel silver(I) complexes of coumarin oxyacetate ligands and their phenanthroline adducts: Biological activity, structural and spectroscopic characterisation.

Mujahid M, Trendafilova N, Arfa-Kia AF, Rosair G, Kavanagh K, Devereux M, Walsh M, McClean S, Creaven BS, Georgieva I.

J Inorg Biochem. 2016 Oct;163:53-67. doi: 10.1016/j.jinorgbio.2016.07.010. Epub 2016 Jul 16.

PMID:
27522552
13.

The Antibacterial Activity of Metal Complexes Containing 1,10- phenanthroline: Potential as Alternative Therapeutics in the Era of Antibiotic Resistance.

Viganor L, Howe O, McCarron P, McCann M, Devereux M.

Curr Top Med Chem. 2017;17(11):1280-1302. doi: 10.2174/1568026616666161003143333. Review.

PMID:
27697043
14.

Water-soluble and photo-stable silver(I) dicarboxylate complexes containing 1,10-phenanthroline ligands: Antimicrobial and anticancer chemotherapeutic potential, DNA interactions and antioxidant activity.

Thornton L, Dixit V, Assad LO, Ribeiro TP, Queiroz DD, Kellett A, Casey A, Colleran J, Pereira MD, Rochford G, McCann M, O'Shea D, Dempsey R, McClean S, Kia AF, Walsh M, Creaven B, Howe O, Devereux M.

J Inorg Biochem. 2016 Jun;159:120-32. doi: 10.1016/j.jinorgbio.2016.02.024. Epub 2016 Mar 2.

PMID:
26986979
15.

A Novel, Computationally Efficient Multipolar Model Employing Distributed Charges for Molecular Dynamics Simulations.

Devereux M, Raghunathan S, Fedorov DG, Meuwly M.

J Chem Theory Comput. 2014 Oct 14;10(10):4229-41. doi: 10.1021/ct500511t. Epub 2014 Sep 16.

PMID:
26588121
16.

Spectroscopic studies, DFT calculations, and cytotoxic activity of novel silver(I) complexes of hydroxy ortho-substituted-nitro-2H-chromen-2-one ligands and a phenanthroline adduct.

Mujahid M, Kia AF, Duff B, Egan DA, Devereux M, McClean S, Walsh M, Trendafilova N, Georgieva I, Creaven BS.

J Inorg Biochem. 2015 Dec;153:103-113. doi: 10.1016/j.jinorgbio.2015.10.007. Epub 2015 Oct 9.

PMID:
26492162
17.

Anti-Pseudomonas aeruginosa activity of 1,10-phenanthroline-based drugs against both planktonic- and biofilm-growing cells.

Viganor L, Galdino AC, Nunes AP, Santos KR, Branquinha MH, Devereux M, Kellett A, McCann M, Santos AL.

J Antimicrob Chemother. 2016 Jan;71(1):128-34. doi: 10.1093/jac/dkv292. Epub 2015 Sep 27.

PMID:
26416778
18.

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

Gresh N, Sponer JE, Devereux M, Gkionis K, de Courcy B, Piquemal JP, Sponer J.

J Phys Chem B. 2015 Jul 30;119(30):9477-95. doi: 10.1021/acs.jpcb.5b01695. Epub 2015 Jul 20.

PMID:
26119247
19.

Tuberculosis: An Inorganic Medicinal Chemistry Perspective.

Viganor L, Skerry C, McCann M, Devereux M.

Curr Med Chem. 2015;22(18):2199-224. Review.

PMID:
25850770
20.

Quantum-chemistry based calibration of the alkali metal cation series (Li(+)-Cs(+)) for large-scale polarizable molecular mechanics/dynamics simulations.

Dudev T, Devereux M, Meuwly M, Lim C, Piquemal JP, Gresh N.

J Comput Chem. 2015 Feb 15;36(5):285-302. doi: 10.1002/jcc.23801. Epub 2014 Dec 24.

PMID:
25545371
21.

A supervised fitting approach to force field parametrization with application to the SIBFA polarizable force field.

Devereux M, Gresh N, Piquemal JP, Meuwly M.

J Comput Chem. 2014 Aug 5;35(21):1577-91. doi: 10.1002/jcc.23661.

PMID:
24965869
22.

Toward force fields for atomistic simulations of iridium-containing complexes.

Hofmann FD, Devereux M, Pfaltz A, Meuwly M.

J Comput Chem. 2014 Jan 5;35(1):18-29. doi: 10.1002/jcc.23460. Epub 2013 Oct 24.

PMID:
24155105
23.

A new phenanthroline-oxazine ligand: synthesis, coordination chemistry and atypical DNA binding interaction.

McCann M, McGinley J, Ni K, O'Connor M, Kavanagh K, McKee V, Colleran J, Devereux M, Gathergood N, Barron N, Prisecaru A, Kellett A.

Chem Commun (Camb). 2013 Mar 21;49(23):2341-3. doi: 10.1039/c3cc38710k.

PMID:
23407675
24.

Potent oxidative DNA cleavage by the di-copper cytotoxin: [Cu2(μ-terephthalate)(1,10-phen)4]2+.

Prisecaru A, Devereux M, Barron N, McCann M, Colleran J, Casey A, McKee V, Kellett A.

Chem Commun (Camb). 2012 Jul 14;48(55):6906-8. doi: 10.1039/c2cc31023f. Epub 2012 Jun 7.

PMID:
22673761
25.

Radical-induced DNA damage by cytotoxic square-planar copper(II) complexes incorporating o-phthalate and 1,10-phenanthroline or 2,2'-dipyridyl.

Kellett A, Howe O, O'Connor M, McCann M, Creaven BS, McClean S, Foltyn-Arfa Kia A, Casey A, Devereux M.

Free Radic Biol Med. 2012 Aug 1;53(3):564-76. doi: 10.1016/j.freeradbiomed.2012.05.034. Epub 2012 Jun 1.

PMID:
22659117
26.

Silver(I) complexes of 9-anthracenecarboxylic acid and imidazoles: synthesis, structure and antimicrobial activity.

McCann M, Curran R, Ben-Shoshan M, McKee V, Tahir AA, Devereux M, Kavanagh K, Creaven BS, Kellett A.

Dalton Trans. 2012 Jun 7;41(21):6516-27. doi: 10.1039/c2dt12166b. Epub 2012 Apr 5.

PMID:
22476383
27.

Deciphering the antimicrobial activity of phenanthroline chelators.

McCann M, Kellett A, Kavanagh K, Devereux M, Santos AL.

Curr Med Chem. 2012;19(17):2703-14. Review.

PMID:
22455581
28.

Copper(II) complexes of salicylic acid combining superoxide dismutase mimetic properties with DNA binding and cleaving capabilities display promising chemotherapeutic potential with fast acting in vitro cytotoxicity against cisplatin sensitive and resistant cancer cell lines.

O'Connor M, Kellett A, McCann M, Rosair G, McNamara M, Howe O, Creaven BS, McClean S, Kia AF, O'Shea D, Devereux M.

J Med Chem. 2012 Mar 8;55(5):1957-68. doi: 10.1021/jm201041d. Epub 2012 Feb 28.

PMID:
22313179
29.

DNA cleavage reactions of the dinuclear chemotherapeutic agent copper(II) bis-1,10- phenanthroline terephthalate.

Kellett A, McCann M, Howe O, O'Connor M, Devereux M.

Int J Clin Pharmacol Ther. 2012 Jan;50(1):79-81. No abstract available.

30.

Temperature dependence of the heat diffusivity of proteins.

Helbing J, Devereux M, Nienhaus K, Nienhaus GU, Hamm P, Meuwly M.

J Phys Chem A. 2012 Mar 22;116(11):2620-8. doi: 10.1021/jp2061877. Epub 2011 Nov 2.

31.

Molecular structure and spectroscopic studies on novel complexes of coumarin-3-carboxylic acid with Ni(II), Co(II), Zn(II) and Mn(II) ions based on density functional theory.

Creaven BS, Devereux M, Georgieva I, Karcz D, McCann M, Trendafilova N, Walsh M.

Spectrochim Acta A Mol Biomol Spectrosc. 2011 Dec 15;84(1):275-85. doi: 10.1016/j.saa.2011.09.041. Epub 2011 Sep 22.

PMID:
21996590
32.

Bubble nucleation in stout beers.

Lee WT, McKechnie JS, Devereux MG.

Phys Rev E Stat Nonlin Soft Matter Phys. 2011 May;83(5 Pt 1):051609. Epub 2011 May 31.

PMID:
21728549
33.

Water-soluble alkylated bis{4'-(4-pyridyl)-2,2':6',2''-terpyridine}ruthenium(II) complexes for use as photosensitizers in water oxidation: a complementary experimental and TD-DFT investigation.

Constable EC, Devereux M, Dunphy EL, Housecroft CE, Rudd JA, Zampese JA.

Dalton Trans. 2011 May 28;40(20):5505-15. doi: 10.1039/c0dt01714k. Epub 2011 Apr 13.

PMID:
21491020
34.

Role of Cation Polarization in holo- and hemi-Directed [Pb(H2O)n](2+) Complexes and Development of a Pb(2+) Polarizable Force Field.

Devereux M, van Severen MC, Parisel O, Piquemal JP, Gresh N.

J Chem Theory Comput. 2011 Jan 11;7(1):138-47. doi: 10.1021/ct1004005. Epub 2010 Nov 30.

PMID:
26606227
35.

Bis-phenanthroline copper(II) phthalate complexes are potent in vitro antitumour agents with 'self-activating' metallo-nuclease and DNA binding properties.

Kellett A, O'Connor M, McCann M, McNamara M, Lynch P, Rosair G, McKee V, Creaven B, Walsh M, McClean S, Foltyn A, O'Shea D, Howe O, Devereux M.

Dalton Trans. 2011 Feb 7;40(5):1024-7. doi: 10.1039/c0dt01607a. Epub 2010 Dec 16.

PMID:
21165464
36.

Hexakis(prop-2-enamide)copper(II) bis(perchlorate) and hexakis(prop-2-enamide)manganese(II) bis(perchlorate).

Kellett A, Rosair G, Devereux M, McNamara M, McCann M.

Acta Crystallogr C. 2010 Nov;66(Pt 11):m358-62. doi: 10.1107/S0108270110038813. Epub 2010 Oct 30.

PMID:
21051817
37.

Biological activity and coordination modes of copper(II) complexes of Schiff base-derived coumarin ligands.

Creaven BS, Czeglédi E, Devereux M, Enyedy ÉA, Foltyn-Arfa Kia A, Karcz D, Kellett A, McClean S, Nagy NV, Noble A, Rockenbauer A, Szabó-Plánka T, Walsh M.

Dalton Trans. 2010 Dec 7;39(45):10854-65. doi: 10.1039/c0dt00068j. Epub 2010 Oct 15.

PMID:
20949224
38.

In silico techniques for the identification of bioisosteric replacements for drug design.

Devereux M, Popelier PL.

Curr Top Med Chem. 2010;10(6):657-68. Review.

PMID:
20337588
39.

Force field optimization using dynamics and ensemble averaged data: vibrational spectra and relaxation in bound MbCO.

Devereux M, Meuwly M.

J Chem Inf Model. 2010 Mar 22;50(3):349-57. doi: 10.1021/ci9004404.

PMID:
20146509
40.

Anharmonic coupling in molecular dynamics simulations of ligand vibrational relaxation in bound carbonmonoxy myoglobin.

Devereux M, Meuwly M.

J Phys Chem B. 2009 Oct 1;113(39):13061-70. doi: 10.1021/jp903741v.

PMID:
19725512
41.

Application of multipolar charge models and molecular dynamics simulations to study stark shifts in inhomogeneous electric fields.

Devereux M, Plattner N, Meuwly M.

J Phys Chem A. 2009 Nov 26;113(47):13199-209. doi: 10.1021/jp903954t.

PMID:
19681623
42.

Copper(II) complexes of coumarin-derived Schiff bases and their anti-Candida activity.

Creaven BS, Devereux M, Karcz D, Kellett A, McCann M, Noble A, Walsh M.

J Inorg Biochem. 2009 Sep;103(9):1196-203. doi: 10.1016/j.jinorgbio.2009.05.017. Epub 2009 Jun 11. Erratum in: J Inorg Biochem. 2009 Dec;103(12):1761.

PMID:
19631386
43.

Structural assignment of spectra by characterization of conformational substates in bound MbCO.

Devereux M, Meuwly M.

Biophys J. 2009 Jun 3;96(11):4363-75. doi: 10.1016/j.bpj.2009.01.064.

44.

Quantum Isostere Database: a web-based tool using quantum chemical topology to predict bioisosteric replacements for drug design.

Devereux M, Popelier PL, McLay IM.

J Chem Inf Model. 2009 Jun;49(6):1497-513. doi: 10.1021/ci900085d.

PMID:
19453153
45.

A refined model for prediction of hydrogen bond acidity and basicity parameters from quantum chemical molecular descriptors.

Devereux M, Popelier PL, McLay IM.

Phys Chem Chem Phys. 2009 Mar 14;11(10):1595-603. doi: 10.1039/b816321a. Epub 2009 Jan 19.

PMID:
19240937
46.

Role of cell cycle events and apoptosis in mediating the anti-cancer activity of a silver(I) complex of 4-hydroxy-3-nitro-coumarin-bis(phenanthroline) in human malignant cancer cells.

Thati B, Noble A, Creaven BS, Walsh M, McCann M, Devereux M, Kavanagh K, Egan DA.

Eur J Pharmacol. 2009 Jan 14;602(2-3):203-14. doi: 10.1016/j.ejphar.2008.11.020. Epub 2008 Nov 19.

PMID:
19041861
47.

Toward an ab initio fragment database for bioisosterism: dependence of QCT properties on level of theory, conformation, and chemical environment.

Devereux M, Popelier PL, McLay IM.

J Comput Chem. 2009 Jun;30(8):1300-18. doi: 10.1002/jcc.21146.

PMID:
19003976
49.

Insights into the mode of action of the anti-Candida activity of 1,10-phenanthroline and its metal chelates.

McCann M, Geraghty M, Devereux M, O'Shea D, Mason J, O'Sullivan L.

Met Based Drugs. 2000;7(4):185-93. doi: 10.1155/MBD.2000.185.

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