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Peer-reviewed journal articles

2022

[187]

S. El Deeb, A. E. Ibrahim, A. Al-Harrasi, G. Wolber, and R. Gust. Validated capillary zone electrophoresis method for impurity profiling and determination of niII(3-ome-salophene), Separations, 9(2):25, 2022.
Links: [doi:10.3390/separations9020025] [show BibTeX] [show abstract]

[186]

K. Puls, A. Olivé-Marti, S. Pach, B. Pinter, F. Erli, G. Wolber, and M. Spetea. In Vitro, In Vivo and In Silico Characterization of a Novel Kappa-Opioid Receptor Antagonist, Pharmaceuticals, 15(6):680, 2022.
Links: [show BibTeX] [show abstract]

[185]

K. Puls, H. Schmidhammer, G. Wolber, and M. Spetea. Mechanistic characterization of the pharmacological profile of hs-731, a peripherally acting opioid analgesic, at the µ-, δ, κ-opioid and nociceptin receptors, Molecules, 27(3):919, 2022.
Links: [doi:10.3390/molecules27030919] [show BibTeX] [show abstract]

[184]

J. Zhao, D. Machalz, S. Liu, C. A. Wolf, G. Wolber, M. K. Parr, and M. Bureik. Metabolism of the antipsychotic drug olanzapine by CYP3A43, Xenobiotica, :1-29, 2022.
Links: [doi:10.1080/00498254.2022.2078751] [show BibTeX] [show abstract]

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2021

[183]

A. Dolšak, D. Šribar, A. Scheffler, M. Grabowski, U. Švajger, S. Gobec, J. Holze, G. Weindl, G. Wolber, and M. Sova. Further hit optimization of 6-(trifluoromethyl)pyrimidin-2-amine based TLR8 modulators: Synthesis, biological evaluation and structure–activity relationships, Eur J Med Chem, 225:113809, 2021.
Links: [doi:https://.org/10.1016/j.ejmech.2021.113809] [show BibTeX] [show abstract]

[182]

M. Dumitrascuta, M. Bermudez, O. Trovato, J. De Neve, S. Ballet, G. Wolber, and M. Spetea. Antinociceptive Efficacy of the µ-Opioid/Nociceptin Peptide-Based Hybrid KGNOP1 in Inflammatory Pain without Rewarding Effects in Mice: An Experimental Assessment and Molecular Docking, Molecules, 26(11):3267, 2021.
Links: [doi:10.3390/molecules26113267] [show BibTeX] [show abstract]

[181]

M. Janežič, K. Valjavec, K. B. Loboda, B. Herlah, I. Ogris, M. Kozorog, M. Podobnik, S. G. Grdadolnik, G. Wolber, and A. Perdih. Dynophore-Based Approach in Virtual Screening: A Case of Human DNA Topoisomerase IIα, Int J Mol Sci, 22(24):13474, 2021.
Links: [doi:10.3390/ijms222413474] [show BibTeX] [show abstract]

[180]

J. Y. Liu, D. Machalz, G. Wolber, E. J. Sorensen, and M. Bureik. New Proluciferin Substrates for Human CYP4 Family Enzymes, Appl Biochem Biotech, 193(1):218-237, 2021.
Links: [doi:10.1007/s12010-020-03388-6] [show BibTeX] [show abstract]

[179]

S. Loke, A. Stoll, D. Machalz, F. Botrè, G. Wolber, M. Bureik, and M. K. Parr. Corticosteroid Biosynthesis Revisited: No Direct Hydroxylation of Pregnenolone by Steroid 21-Hydroxylase, Front Endocrinol, 12(629):, 2021.
Links: [doi:10.3389/fendo.2021.633785] [show BibTeX] [show abstract]

[178]

D. Machalz, H. Li, W. Du, S. Sharma, S. Liu, M. Bureik, and G. Wolber. Discovery of a novel potent cytochrome P450 CYP4Z1 inhibitor, Eur J Med Chem, 215:113255, 2021.
Links: [doi:10.1016/j.ejmech.2021.113255] [show BibTeX] [show abstract]

[177]

D. Machalz, S. Pach, M. Bermudez, M. Bureik, and G. Wolber. Structural insights into understudied human cytochrome P450 enzymes, Drug Discov Today, 26(10):2456-2464, 2021.
Links: [doi:10.1016/j.drudis.2021.06.006] [show BibTeX] [show abstract]

[176]

T. Meşeli, S. D. Doğan, M. G. Gündüz, Z. Kökbudak, S. Skaro Bogojevic, T. Noonan, S. Vojnovic, G. Wolber, and J. Nikodinovic-Runic. Design, synthesis, antibacterial activity evaluation and molecular modeling studies of new sulfonamides containing a sulfathiazole moiety, New J Chem, 45(18):8166-8177, 2021.
Links: [doi:10.1039/D1NJ00150G] [show BibTeX] [show abstract]

[175]

R. Ottanà, P. Paoli, M. Cappiello, T. N. Nguyen, I. Adornato, A. Del Corso, M. Genovese, I. Nesi, R. Moschini, A. Naß, G. Wolber, and R. Maccari. In Search for Multi-Target Ligands as Potential Agents for Diabetes Mellitus and Its Complications—A Structure-Activity Relationship Study on Inhibitors of Aldose Reductase and Protein Tyrosine Phosphatase 1B, Molecules, 26(2):330, 2021.
Links: [doi:10.3390/molecules26020330] [show BibTeX] [show abstract]

[174]

S. Pach, T. N. Nguyen, J. Trimpert, D. Kunec, N. Osterrieder, and G. Wolber. ACE2-Variants Indicate Potential SARS-CoV-2-Susceptibility in Animals: An Extensive Molecular Dynamics Study, Mol Inf, 40(9):2100031, 2021.
Links: [doi:10.1002/minf.202100031] [show BibTeX]

[173]

S. Sharma, S. Liu, P. Durairaj, D. Machalz, G. Wolber, and M. Bureik. A convenient test system for the identification of CYP4V2 inhibitors, Mol Vis, 27:601-607, 2021.
Links: [show BibTeX] [show abstract]

[172]

C. Tauber, R. Wamser, C. Arkona, M. Tuegend, U. B. Abdul Aziz, S. Pach, R. Schulz, D. Jochmans, G. Wolber, J. Neyts, and J. Rademann. Chemical evolution of antivirals against enterovirus D68 through protein-templated Knoevenagel reactions, Angewandte Chemie International Edition, 60(24):13294-13301, 2021.
Links: [doi:10.1002/anie.202102074] [show BibTeX] [show abstract]

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2020

[171]

M. Bermudez, M. Grabowski, M. S. Murgueitio, M. Tiemann, P. Varga, T. Rudolf, G. Wolber, G. Weindl, and J. Rademann. Biological Characterization, Mechanistic Investigation and Structure-Activity Relationships of Chemically Stable TLR2 Antagonists, ChemMedChem, 15(14):1364-1371, 2020.
Links: [doi:10.1002/cmdc.202000060] [show BibTeX] [show abstract]

[170]

K. Denzinger, T. N. Nguyen, T. Noonan, G. Wolber, and M. Bermudez. Biased Ligands Differentially Shape the Conformation of the Extracellular Loop Region in 5-HT2B Receptors, Int J Mol Sci, 21(24):9728, 2020.
Links: [doi:10.3390/ijms21249728] [show BibTeX] [show abstract]

[169]

W. Du, D. Machalz, Q. Yan, E. J. Sorensen, G. Wolber, and M. Bureik. Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1, Biochem Pharmacol, 174:113850, 2020.
Links: [doi:10.1016/j.bcp.2020.113850] [show BibTeX] [show abstract]

[168]

M. Dumitrascuta, M. Bermudez, S. Ballet, G. Wolber, and M. Spetea. Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt(1)]DALDA, and KGOP01, Binding to the Mu Opioid Receptor, Molecules, 25(9):2087, 2020.
Links: [doi:10.3390/molecules25092087] [show BibTeX] [show abstract]

[167]

M. Dumitrascuta, M. Bermudez, T. Ben Haddou, E. Guerrieri, L. Schlafer, A. Ritsch, S. Hosztafi, A. Lantero, C. Kreutz, D. Massotte, H. Schmidhammer, G. Wolber, and M. Spetea. N-Phenethyl Substitution in 14-Methoxy-N-methylmorphinan-6-ones Turns Selective mu Opioid Receptor Ligands into Dual mu/delta Opioid Receptor Agonists, Scientific Reports, 10(1):5653, 2020.
Links: [doi:10.1038/s41598-020-62530-w] [show BibTeX] [show abstract]

[166]

M. T. Gabr, D. Machalz, S. Pach, and G. Wolber. A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota, RSC Medicinal Chemistry, 11(12):1402-1412, 2020.
Links: [doi:10.1039/D0MD00218F] [show BibTeX] [show abstract]

[165]

M. Grabowski, M. Bermudez, T. Rudolf, D. Sribar, P. Varga, M. S. Murgueitio, G. Wolber, J. Rademann, and G. Weindl. Identification and validation of a novel dual small-molecule TLR2/8 antagonist, Biochem Pharmacol, 177:113957, 2020.
Links: [doi:10.1016/j.bcp.2020.113957] [show BibTeX] [show abstract]

[164]

M. Grabowski, M. S. Murgueitio, M. Bermudez, G. Wolber, and G. Weindl. The novel small-molecule antagonist MMG-11 preferentially inhibits TLR2/1 signaling, Biochem Pharmacol, 171:113687, 2020.
Links: [doi:10.1016/j.bcp.2019.113687] [show BibTeX] [show abstract]

[163]

J. Holze, M. Bermudez, E. M. Pfeil, M. Kauk, T. Bödefeld, M. Irmen, C. Matera, C. Dallanoce, M. De Amici, U. Holzgrabe, G. M. König, C. Tränkle, G. Wolber, R. Schrage, K. Mohr, C. Hoffmann, E. Kostenis, and A. Bock. Ligand-Specific Allosteric Coupling Controls G-Protein-Coupled Receptor Signaling, ACS Pharmacology & Translational Science, 3(5):859-867, 2020.
Links: [doi:10.1021/acsptsci.0c00069] [show BibTeX] [show abstract]

[162]

K. B. Loboda, K. Valjavec, M. Štampar, G. Wolber, B. Žegura, M. Filipič, M. S. Dolenc, and A. Perdih. Design and synthesis of 3,5-substituted 1,2,4-oxadiazoles as catalytic inhibitors of human DNA topoisomerase IIα, Bioorg Chem, 99:103828, 2020.
Links: [doi:10.1016/j.bioorg.2020.103828] [show BibTeX] [show abstract]

[161]

S. Pach, T. M. Sarter, R. Yousef, D. Schaller, S. Bergemann, C. Arkona, J. Rademann, C. Nitsche, and G. Wolber. Catching a Moving Target: Comparative Modeling of Flaviviral NS2B-NS3 Reveals Small Molecule Zika Protease Inhibitors, Acs Medicinal Chemistry Letters, 11(4):514-520, 2020.
Links: [doi:10.1021/acsmedchemlett.9b00629] [show BibTeX] [show abstract]

[160]

D. Schaller, D. Sribar, T. Noonan, L. H. Deng, T. N. Nguyen, S. Pach, D. Machalz, M. Bermudez, and G. Wolber. Next generation 3D pharmacophore modeling, Wiley Interdisciplinary Reviews-Computational Molecular Science, 10(4):e1468, 2020.
Links: [doi:10.1002/wcms.1468] [show BibTeX] [show abstract]

[159]

D. Schaller, and G. Wolber. PyRod Enables Rational Homology Model-Based Virtual Screening Against MCHR1, Mol Inf, 39(6):e2000020, 2020.
Links: [doi:10.1002/minf.202000020] [show BibTeX] [show abstract]

[158]

D. Stepanov, S. Canipa, and G. Wolber. HuskinDB, a database for skin permeation of xenobiotics, Scientific Data, 7(1):426, 2020.
Links: [doi:10.1038/s41597-020-00764-z] [show BibTeX] [show abstract]

[157]

Y. Sun, D. Machalz, G. Wolber, M. K. Parr, and M. Bureik. Functional Expression of All Human Sulfotransferases in Fission Yeast, Assay Development, and Structural Models for Isoforms SULT4A1 and SULT6B1, Biomolecules, 10(11):1517, 2020.
Links: [doi:10.3390/biom10111517] [show BibTeX]

[156]

D. Volpato, M. Kauk, R. Messerer, M. Bermudez, G. Wolber, A. Bock, C. Hoffmann, and U. Holzgrabe. The Role of Orthosteric Building Blocks of Bitopic Ligands for Muscarinic M1 Receptors, ACS Omega, 5(49):31706-31715, 2020.
Links: [doi:10.1021/acsomega.0c04220] [show BibTeX] [show abstract]

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2019

[155]

L. Agnetta, M. Bermudez, F. Riefolo, C. Matera, E. Claro, R. Messerer, T. Littmann, G. Wolber, U. Holzgrabe, and M. Decker. Fluorination of Photoswitchable Muscarinic Agonists Tunes Receptor Pharmacology and Photochromic Properties, J Med Chem, 62(6):3009-3020, 2019.
Links: [doi:10.1021/acs.jmedchem.8b01822] [show BibTeX]

[154]

H. Aygun Cevher, D. Schaller, M. A. Gandini, O. Kaplan, E. Gambeta, F. X. Zhang, M. Celebier, M. N. Tahir, G. W. Zamponi, G. Wolber, and M. G. Gunduz. Discovery of Michael acceptor containing 1,4-dihydropyridines as first covalent inhibitors of L-/T-type calcium channels, Bioorg Chem, 91:103187, 2019.
Links: [doi:10.1016/j.bioorg.2019.103187] [show BibTeX] [show abstract]

[153]

M. Bermudez, T. N. Nguyen, C. Omieczynski, and G. Wolber. Strategies for the discovery of biased GPCR ligands, Drug Discov Today, 24(4):1031-1037, 2019.
Links: [doi:10.1016/j.drudis.2019.02.010] [show BibTeX] [show abstract]

[152]

P. Durairaj, L. Fan, D. Machalz, G. Wolber, and M. Bureik. Functional characterization and mechanistic modeling of the human cytochrome P450 enzyme CYP4A22, Febs Lett, 593(16):2214-2225, 2019.
Links: [doi:10.1002/1873-3468.13489] [show BibTeX] [show abstract]

[151]

A. Nass, D. Schaller, and G. Wolber. Assessment of Flexible Shape Complementarity: New Opportunities to Explain and Induce Selectivity in Ligands of Protein Tyrosine Phosphatase 1B, Mol Inform, 38(5):1800141, 2019.
Links: [doi:10.1002/minf.201800141] [show BibTeX] [show abstract]

[150]

M. J. Ojeda-Montes, A. Casanova-Marti, A. Gimeno, S. Tomas-Hernandez, A. Cereto-Massague, G. Wolber, R. Beltran-Debon, C. Valls, M. Mulero, M. Pinent, G. Pujadas, and S. Garcia-Vallve. Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors, Future Med Chem, 11(12):1387-1401, 2019.
Links: [doi:10.4155/fmc-2018-0597] [show BibTeX] [show abstract]

[149]

R. Ottanà, P. Paoli, G. Lori, I. Adornato, S. Previti, A. Naß, G. Wolber, and R. Maccari. Design and evaluation of non-carboxylate 5-arylidene-2-thioxo-4-imidazolidinones as novel non-competitive inhibitors of protein tyrosine phosphatase 1B, Bioorg Chem, 92:103211, 2019.
Links: [doi:10.1016/j.bioorg.2019.103211] [show BibTeX] [show abstract]

[148]

D. Schaller, S. Hagenow, H. Stark, and G. Wolber. Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands, Plos One, 14(6):e0218820, 2019.
Links: [doi:10.1371/journal.pone.0218820] [show BibTeX] [show abstract]

[147]

D. Schaller, S. Pach, and G. Wolber. PyRod: Tracing Water Molecules in Molecular Dynamics Simulations, J Chem Inf Model, 59(6):2818-2829, 2019.
Links: [doi:10.1021/acs.jcim.9b00281] [show BibTeX] [show abstract]

[146]

S. Schramm, L. Agnetta, M. Bermudez, H. Gerwe, M. Irmen, J. Holze, T. Littmann, G. Wolber, C. Trankle, and M. Decker. Novel BQCA- and TBPB-Derived M1 Receptor Hybrid Ligands: Orthosteric Carbachol Differentially Regulates Partial Agonism, ChemMedChem, 14(14):1349-1358, 2019.
Links: [doi:10.1002/cmdc.201900283] [show BibTeX] [show abstract]

[145]

D. Sribar, M. Grabowski, M. S. Murgueitio, M. Bermudez, G. Weindl, and G. Wolber. Identification and characterization of a novel chemotype for human TLR8 inhibitors, Eur J Med Chem, 179:744-752, 2019.
Links: [doi:10.1016/j.ejmech.2019.06.084] [show BibTeX] [show abstract]

[144]

A. Stoll, S. Loke, J. F. Joseph, D. Machalz, X. de la Torre, F. Botrè, G. Wolber, M. Bureik, and M. K. Parr. Fine-mapping of the substrate specificity of human steroid 21-hydroxylase (CYP21A2), The Journal of Steroid Biochemistry and Molecular Biology, 194:105446, 2019.
Links: [doi:10.1016/j.jsbmb.2019.105446] [show BibTeX] [show abstract]

[143]

N. K. Wenke, J. Kreye, E. Andrzejak, A. van Casteren, J. Leubner, M. S. Murgueitio, S. M. Reincke, C. Secker, L. Schmidl, C. Geis, F. Ackermann, M. Nikolaus, C. C. Garner, H. Wardemann, G. Wolber, and H. Pruess. NMDA receptor dysfunction via unmutated human antibodies against the NR1 subunit, Ann Neurol, 85(5):771-776, 2019.
Links: [doi:10.1002/ana.25460] [show BibTeX] [show abstract]

[142]

O. Zierau, A. Kolodziejczyk, G. Vollmer, D. Machalz, G. Wolber, D. Thieme, and A. M. Keiler. Comparison of the three SARMs RAD-140, GLPG0492 and GSK-2881078 in two different in vitro bioassays, and in an in silico androgen receptor binding assay, The Journal of Steroid Biochemistry and Molecular Biology, 189:81-86, 2019.
Links: [doi:10.1016/j.jsbmb.2019.02.014] [show BibTeX] [show abstract]

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2018

[141]

M. Grabowski, M. S. Murgueitio, M. Bermudez, J. Rademann, G. Wolber, and G. Weindl. Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening, Biochem Pharmacol, 154:148-160, 2018.
Links: [doi:10.1016/j.bcp.2018.04.018] [show BibTeX] [show abstract]

[140]

A. M. Keiler, O. Zierau, S. Wolf, P. Diel, W. Schänzer, G. Vollmer, D. Machalz, G. Wolber, and M. K. Parr. Androgen- and estrogen-receptor mediated activities of 4-hydroxytestosterone, 4-hydroxyandrostenedione and their human metabolites in yeast based assays, Toxicol Lett, 292:39-45, 2018.
Links: [doi:10.1016/j.toxlet.2018.04.026] [show BibTeX] [show abstract]

[139]

J. Liu, L. Chen, J. F. Joseph, A. Naß, A. Stoll, X. de la Torre, F. Botrè, G. Wolber, M. K. Parr, and M. Bureik. Combined chemical and biotechnological production of 20βOH-NorDHCMT, a long-term metabolite of Oral-Turinabol (DHCMT), J Inorg Biochem, 183:165-171, 2018.
Links: [doi:10.1016/j.jinorgbio.2018.02.020] [show BibTeX] [show abstract]

[138]

R. Maccari, A. Del Corso, P. Paoli, I. Adornato, G. Lori, F. Balestri, M. Cappiello, A. Naß, G. Wolber, and R. Ottana. An investigation on 4-thiazolidinone derivatives as dual inhibitors of aldose reductase and protein tyrosine phosphatase 1B, in the search for potential agents for the treatment of type 2 diabetes mellitus and its complications, Bioorg Med Chem Lett, 28(23-24):3712-3720, 2018.
Links: [doi:10.1016/j.bmcl.2018.10.024] [show BibTeX] [show abstract]

[137]

R. Maccari, R. Ettari, I. Adornato, A. Naß, G. Wolber, A. Bitto, F. Mannino, F. Aliquo, G. Bruno, F. Nicolo, S. Previti, S. Grasso, M. Zappala, and R. Ottana. Identification of 2-thioxoimidazolidin-4-one derivatives as novel noncovalent proteasome and immunoproteasome inhibitors, Bioorg Med Chem Lett, 28(3):278-283, 2018.
Links: [doi:10.1016/j.bmcl.2017.12.053] [show BibTeX] [show abstract]

[136]

D. Schaller, M. G. Gündüz, F. X. Zhang, G. W. Zamponi, and G. Wolber. Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity, Eur J Med Chem, 155:1-12, 2018.
Links: [doi:10.1016/j.ejmech.2018.05.032] [show BibTeX] [show abstract]

[135]

R. Schulz, A. Atef, D. Becker, F. Gottschalk, C. Tauber, S. Wagner, C. Arkona, A. A. Abdel-Hafez, H. H. Farag, J. Rademann, and G. Wolber. Phenylthiomethyl ketone-based fragments show selective and irreversible inhibition of enteroviral 3C proteases, J Med Chem, 61(3):1218-1230, 2018.
Links: [doi:10.1021/acs.jmedchem.7b01440] [show BibTeX] [show abstract]

[134]

A. Tkachenko, M. Bermudez, S. Irmer-Stooff, D. Genkinger, F. Henkler-Stephani, G. Wolber, and A. Luch. Nuclear transport of the human aryl hydrocarbon receptor and subsequent gene induction relies on its residue histidine 291, Arch Toxicol, 92(3):1151-1160, 2018.
Links: [doi:10.1007/s00204-017-2129-0] [show BibTeX] [show abstract]

[133]

F. Yang, D. Machalz, S. Wang, Z. Li, G. Wolber, and M. Bureik. A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding, Febs Lett, 592(11):1837-1846, 2018.
Links: [doi:10.1002/1873-3468.13072] [show BibTeX] [show abstract]

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2017 and earlier

[132]

H. A. Abuelizz, R. Al-Salahi, J. Al-Asri, J. Mortier, M. Marzouk, E. Ezzeldin, A. A. Ali, M. G. Khalil, G. Wolber, H. A. Ghabbour, A. A. Almehizia, and G. A. Abdel Jaleel. Synthesis, crystallographic characterization, molecular docking and biological activity of isoquinoline derivatives, Chem Cent J, 11(1):103, 2017.
Links: [doi:10.1186/s13065-017-0321-1] [show BibTeX] [show abstract]

[131]

M. Bermudez, A. Bock, F. Krebs, U. Holzgrabe, K. Mohr, M. J. Lohse, and G. Wolber. Ligand-specific restriction of extracellular conformational dynamics constrains signaling of the M2 muscarinic receptor, ACS Chem Biol, 12(7):1743-1748, 2017.
Links: [doi:10.1021/acschembio.7b00275] [show BibTeX] [show abstract]

[130]

J. Mortier, J. R. C. Prévost, D. Sydow, S. Teuchert, C. Omieczynski, M. Bermudez, R. Frédérick, and G. Wolber. Arginase Structure and Inhibition: Catalytic Site Plasticity Reveals New Modulation Possibilities, Scientific Reports, 7(1):13616, 2017.
Links: [doi:10.1038/s41598-017-13366-4] [show BibTeX] [show abstract]

[129]

M. S. Murgueitio, S. Ebner, P. Hörtnagl, C. Rakers, R. Bruckner, P. Henneke, G. Wolber, and S. Santos-Sierra. Enhanced immunostimulatory activity of in silico discovered agonists of Toll-like receptor 2 (TLR2), Biochimica et Biophysica Acta (BBA) - General Subjects, 1861(11):2680-2689, 2017.
Links: [doi:10.1016/j.bbagen.2017.07.011] [show BibTeX] [show abstract]

[128]

M. S. Murgueitio, C. Rakers, A. Frank, and G. Wolber. Balancing Inflammation: Computational Design of Small-Molecule Toll-like Receptor Modulators, Trends Pharmacol Sci, 38(2):155-168, 2017.
Links: [doi:10.1016/j.tips.2016.10.007] [show BibTeX] [show abstract]

[127]

R. Ottana, P. Paoli, A. Naß, G. Lori, V. Cardile, I. Adornato, A. Rotondo, A. C. Eleonora Graziano, G. Wolber, and R. Maccari. Discovery of 4-[(5-arylidene-4-oxothiazolidin-3-yl)methyl]benzoic acid derivatives active as novel potent allosteric inhibitors of protein tyrosine phosphatase 1B: In silico studies and in vitro evaluation as insulinomimetic and anti-inflammatory agents, Eur J Med Chem, 127:840-858, 2017.
Links: [doi:10.1016/j.ejmech.2016.10.063] [show BibTeX] [show abstract]

[126]

F. Sanz, F. Pognan, T. Steger-Hartmann, C. Díaz, M. Cases, M. Pastor, P. Marc, J. Wichard, K. Briggs, D. K. Watson, T. Kleinöder, C. Yang, A. Amberg, M. Beaumont, A. J. Brookes, S. Brunak, M. T. D. Cronin, G. F. Ecker, S. Escher, N. Greene, A. Guzmán, A. Hersey, P. Jacques, L. Lammens, J. Mestres, W. Muster, H. Northeved, M. Pinches, J. Saiz, N. Sajot, A. Valencia, J. van der Lei, N. P. E. Vermeulen, E. Vock, G. Wolber, and I. Zamora. Legacy data sharing to improve drug safety assessment: the eTOX project, Nat Rev Drug Discov, 16:811, 2017.
Links: [doi:10.1038/nrd.2017.177] [show BibTeX]

[125]

D. Schaller, S. Hagenow, G. Alpert, A. Naß, R. Schulz, M. Bermudez, H. Stark, and G. Wolber. Systematic Data Mining Reveals Synergistic H3R/MCHR1 Ligands, ACS Medicinal Chemistry Letters, 8(6):648-653, 2017.
Links: [doi:10.1021/acsmedchemlett.7b00118] [show BibTeX] [show abstract]

[124]

Q. Yan, D. Machalz, A. Zöllner, E. J. Sorensen, G. Wolber, and M. Bureik. Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast, Biochem Pharmacol, 146:174-187, 2017.
Links: [doi:10.1016/j.bcp.2017.09.011] [show BibTeX] [show abstract]

[123]

J. Al-Asri, G. Gyémánt, E. Fazekas, G. Lehoczki, M. F. Melzig, G. Wolber, and J. Mortier. α-Amylase Modulation: Discovery of Inhibitors Using a Multi-Pharmacophore Approach for Virtual Screening, ChemMedChem, 11(21):2372-2377, 2016.
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D. Becker, Z. Kaczmarska, C. Arkona, R. Schulz, C. Tauber, G. Wolber, R. Hilgenfeld, M. Coll, and J. Rademann. Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments, Nat Commun, 7:12761, 2016.
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M. Bermudez, J. Mortier, C. Rakers, D. Sydow, and G. Wolber. More than a look into a crystal ball: protein structure elucidation guided by molecular dynamics simulations, Drug Discov Today, 21(11):1799-1805, 2016.
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A. Bock, M. Bermudez, F. Krebs, C. Matera, B. Chirinda, D. Sydow, C. Dallanoce, U. Holzgrabe, M. De Amici, M. J. Lohse, G. Wolber, and K. Mohr. Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-coupled Receptor, J Biol Chem, 291(31):16375-16389, 2016.
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S. Bock, M. S. Murgueitio, G. Wolber, and G. Weindl. Acute myeloid leukaemia-derived Langerhans-like cells enhance Th1 polarization upon TLR2 engagement, Pharmacol Res, 105:44-53, 2016.
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E. Guerrieri, M. Bermudez, G. Wolber, I. P. Berzetei-Gurske, H. Schmidhammer, and M. Spetea. Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies, Bioorg Med Chem Lett, 26(19):4769-4774, 2016.
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J. R. Homoki, A. Nemes, E. Fazekas, G. Gyémánt, P. Balogh, F. Gál, J. Al-Asri, J. Mortier, G. Wolber, L. Babinszky, and J. Remenyik. Anthocyanin composition, antioxidant efficiency, and α-amylase inhibitor activity of different Hungarian sour cherry varieties (Prunus cerasus L.), Food Chem, 194:222-229, 2016.
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S. Köhling, G. Künze, K. Lemmnitzer, M. Bermudez, G. Wolber, J. Schiller, D. Huster, and J. Rademann. Chemoenzymatic Synthesis of Nonasulfated Tetrahyaluronan with a Paramagnetic Tag for Studying Its Complex with Interleukin-10, Chemistry - A European Journal, 22(16): 5563-5574, 2016.
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B. Nizami, D. Sydow, G. Wolber, and B. Honarparvar. Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis, Mol Biosyst, 12:3385-3395, 2016.
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V. Obermoser, M. E. Urban, M. S. Murgueitio, G. Wolber, U. Kintscher, and R. Gust. New telmisartan-derived PPARγ agonists: Impact of the 3D-binding mode on the pharmacological profile, Eur J Med Chem, 124:138-152, 2016.
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C. Rakers, F. Schumacher, W. Meinl, H. Glatt, B. Kleuser, and G. Wolber. In silico prediction of human sulfotransferase 1E1 activity guided by pharmacophores from molecular dynamics simulations, J Biol Chem, 291(1):58-71, 2016.
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J. Al-Asri, E. Fazekas, G. Lehoczki, A. Perdih, C. Görick, M. F. Melzig, G. Gyémánt, G. Wolber, and J. Mortier. From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors, Bioorg Med Chem, 23(20):6725-6732, 2015.
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M. Bermudez, C. Rakers, and G. Wolber. Structural characteristics of the allosteric binding site represent a key to subtype selective modulators of muscarinic acetylcholine receptors, Mol Inf, 34(8):526-530, 2015.
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M. Bermudez, and G. Wolber. Structure vs. function - the impact of computational methods on the discovery of specific GPCR-ligands, Bioorg Med Chem, 23(14):3907-3912, 2015.
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R. B. El-Houri, D. E. Kotowska, K. B. Christensen, S. Bhattacharya, N. Oksbjerg, G. Wolber, K. Kristiansen, and L. P. Christensen. Polyacetylenes from carrots (Daucus carota) improve glucose uptake in vitro in adipocytes and myotubes, Food and Function, 6(7):2135-44, 2015.
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R. B. El-Houri, J. Mortier, M. S. Murgueitio, G. Wolber, and L. P. Christensen. Identification of PPARγ Agonists from Natural Sources Using Different In Silico Approaches, Planta Med, 81(06):488-494, 2015.
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S. Grosskopf, C. Eckert, C. Arkona, S. Radetzki, K. Böhm, U. Heinemann, G. Wolber, J. v. Kries, W. Birchmeier, and J. Rademann. Selective inhibitors of the protein tyrosine phosphatase SHP2 block cellular motility and growth of cancer cells in-vitro and in-vivo, ChemMedChem, 10(5):815-826, 2015.
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C. Meinguet, C. Bruyère, R. Frédérick, V. Mathieu, C. Vancraeynest, L. Pochet, J. Laloy, J. Mortier, G. Wolber, R. Kiss, B. Masereel, and J. Wouters. 3D-QSAR, Design, Synthesis and characterization of trisubstituted harmine derivatives with in vitro antiproliferative properties, Eur J Med Chem, 94:45-55, 2015.
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J. Mortier, E. K. Nyakatura, O. Reimann, S. Huhmann, J. O. Daldrop, C. Baldauf, G. Wolber, M. S. Miettinen, and B. Koksch. Coiled-Coils in Phage Display Screening: Insight into Exceptional Selectivity Provided by Molecular Dynamics, J Chem Inf Model, 55(3):495-500, 2015.
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J. Mortier, C. Rakers, M. Bermudez, M. S. Murgueitio, S. Riniker, and G. Wolber. The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes, Drug Discov Today, 20(6):686-702, 2015.
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M. K. Parr, F. Botrè, A. Naß, J. Hengevoss, P. Diel, and G. Wolber. Ecdysteroids: A novel class of anabolic agents?, Biol Sport, 32(2):169-173, 2015.
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A. Perdih, M. Hrast, K. Pureber, H. Barreteau, S. Grdadolnik, D. Kocjan, S. Gobec, T. Solmajer, and G. Wolber. Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization, J Comput Aided Mol Des, :1-20, 2015.
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C. Rakers, M. Bermudez, B. G. Keller, J. Mortier, and G. Wolber. Computational close up on protein–protein interactions: how to unravel the invisible using molecular dynamics simulations?, WIREs Comput Mol Sci, 5(5):345-359, 2015.
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V. Asante, J. Mortier, G. Wolber, and B. Koksch. Impact of fluorination on proteolytic stability of peptides: a case study with α-chymotrypsin and pepsin, Amino Acids, 46(12):2733-2744, 2014.
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S. A. Galal, S. H. M. Khairat, F. A. F. Ragab, A. S. Abdelsamie, M. M. Ali, S. M. Soliman, J. Mortier, G. Wolber, and H. I. El Diwani. Design, synthesis and molecular docking study of novel quinoxalin-2(1H)-ones as anti-tumor active agents with inhibition of tyrosine kinase receptor and studying their cyclooxygenase-2 activity, Eur J Med Chem, 86:122-132, 2014.
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D. Kotowska, R. B. El-Houri, K. Borkowski, R. K. Petersen, X. C. Fretté, G. Wolber, K. Grevsen, K. B. Christensen, L. P. Christensen, and K. Kristiansen. Isomeric C12-Alkamides from the Roots of Echinacea purpurea Improve Basal and Insulin-Dependent Glucose Uptake in 3T3-L1 Adipocytes, Planta Med, 80(18):1712-1720, 2014.
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M. S. Murgueitio, P. Henneke, H. Glossmann, S. Santos-Sierra, and G. Wolber. Prospective Virtual Screening in a Sparse Data Scenario: Design of Small-Molecule TLR2 Antagonists, ChemMedChem, 9(4):813-822, 2014.
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E. K. Nyakatura, R. R. Araghi, J. Mortier, S. Wieczorek, C. Baldauf, G. Wolber, and B. Koksch. An Unusual Interstrand H-Bond Stabilizes the Heteroassembly of Helical alpha beta gamma-Chimeras with Natural Peptides, ACS Chem Biol, 9(3):613-616, 2014.
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E. K. Nyakatura, J. Mortier, V. S. Radtke, S. Wieczorek, R. Rezaei Araghi, C. Baldauf, G. Wolber, and B. Koksch. β- and γ-Amino Acids at α-Helical Interfaces: Toward the Formation of Highly Stable Foldameric Coiled Coils, ACS Medicinal Chemistry Letters, 5(12):1300-1303, 2014.
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R. Ottana, R. Maccari, J. Mortier, A. Caselli, S. Amuso, G. Camici, A. Rotondo, G. Wolber, and P. Paoli. Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells, Eur J Med Chem, 71:112-127, 2014.
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A. Perdih, M. Hrast, H. Barreteau, S. Gobec, G. Wolber, and T. Solmajer. Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF), Bioorg Med Chem, 22(15):4124-4134, 2014.
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A. Perdih, M. Hrast, H. Barreteau, S. Gobec, G. Wolber, and T. Solmajer. Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase, J Chem Inf Model, 54(5):1451-1466, 2014.
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C. Rakers, S. Schwerdtfeger, J. Mortier, S. Duwe, T. Wolff, G. Wolber, and M. F. Melzig. Inhibitory potency of flavonoid derivatives on influenza virus neuraminidase, Bioorg Med Chem Lett, 24(17):4312-4317, 2014.
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J. Schmitz, D. van der Mey, M. Bermudez, J. Klöckner, R. Schrage, E. Kostenis, C. Tränkle, G. Wolber, K. Mohr, and U. Holzgrabe. Dualsteric Muscarinic Antagonists - Orthosteric Binding Pose Controls Allosteric Subtype Selectivity, J Med Chem, 57(15):6739-6750, 2014.
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M. A. Seiter, S. Salcher, M. Rupp, J. Hagenbuchner, U. Kiechl-Kohlendorfer, J. Mortier, G. Wolber, J. M. Rollinger, P. Obexer, and M. J. Ausserlechner. Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP), FEBS Open Bio, 4:659-671, 2014.
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[88]

A. Temirak, Y. M. Shaker, F. A. F. Ragab, M. M. Ali, S. M. Soliman, J. Mortier, G. Wolber, H. I. Ali, and H. I. El Diwani. Synthesis, Biological Evaluation, and Docking Studies of New 2-Furylbenzimidazoles as Anti- Angiogenic Agents: Part II, Arch Pharm, 347(4):291-304, 2014.
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[87]

C. D. Cadicamo, J. Mortier, G. Wolber, M. Hell, I. E. Heinrich, D. Michel, L. Semlin, U. Berger, H. C. Korting, H. D. Holtje, B. Koksch, and C. Borelli. Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans, Biochem Pharmacol, 85(7):881-887, 2013.
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[86]

K. N. de Oliveira, V. Andermark, S. von Grafenstein, L. A. Onambele, G. Dahl, R. Rubbiani, G. Wolber, C. Gabbiani, L. Messori, A. Prokop, and I. Ott. Butyltin(IV) Benzoates: Inhibition of Thioredoxin Reductase, Tumor Cell Growth Inhibition, and Interactions with Proteins, ChemMedChem, 8(2):256-264, 2013.
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[85]

M. Enthammer, E. S. Papadakis, M. S. Gachet, M. Deutsch, S. Schwaiger, K. Koziel, M. I. Ashraf, S. Khalid, G. Wolber, G. Packham, R. I. Cutress, H. Stuppner, and J. Troppmair. Isolation of a Novel Thioflavin S-Derived Compound That Inhibits BAG-1-Mediated Protein Interactions and Targets BRAF Inhibitor-Resistant Cell Lines, Mol Cancer Ther, 12(11):2400-2414, 2013.
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S. A. Galar, A. S. Abdelsamie, S. M. Soliman, J. Mortier, G. Wolber, M. M. Ali, H. Tokuda, N. Suzuki, A. Lida, R. A. Ramadan, and H. I. El Diwani. Design, synthesis and structure-activity relationship of novel quinoxaline derivatives as cancer chemopreventive agent by inhibition of tyrosine kinase receptor, Eur J Med Chem, 69:115-124, 2013.
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[83]

J. Leschner, G. Wennerberg, J. Feierler, M. Bermudez, B. Welte, I. Kalatskaya, G. Wolber, and A. Faussner. Interruption of the Ionic Lock in the Bradykinin B-2 Receptor Results in Constitutive Internalization and Turns Several Antagonists into Strong Agonists, J Pharmacol Exp Ther, 344(1):85-95, 2013.
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[82]

M. Levay, K. A. Krobert, K. Wittig, N. Voigt, M. Bermudez, G. Wolber, D. Dobrev, F. O. Levy, and T. Wieland. NSC23766, a Widely Used Inhibitor of Rac1 Activation, Additionally Acts as a Competitive Antagonist at Muscarinic Acetylcholine Receptors, J Pharmacol Exp Ther, 347(1):69-79, 2013.
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A. Perdih, G. Wolber, and T. Solmajer. Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase, J Comput Aided Mol Des, 27(8):723-738, 2013.
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M. Spetea, M. F. Asim, S. Noha, G. Wolber, and H. Schmidhammer. Current kappa Opioid Receptor Ligands and Discovery of a New Molecular Scaffold as a kappa Opioid Receptor Antagonist Using Pharmacophore-Based Virtual Screening, Curr Pharm Design, 19(42):7362-7372, 2013.
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M. Spetea, M. F. Asim, G. Wolber, and H. Schmidhammer. The mu Opioid Receptor and Ligands Acting at the mu Opioid Receptor, as Therapeutics and Potential Therapeutics, Curr Pharm Design, 19(42):7415-7434, 2013.
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S. Distinto, F. Esposito, J. Kirchmair, M. C. Cardia, M. Gaspari, E. Maccioni, S. Alcaro, P. Markt, G. Wolber, L. Zinzula, and E. Tramontano. Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach, Eur J Med Chem, 50:216-229, 2012.
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