Publications
2020
Vittorio S, Seidel T, Germano MP, Gitto R, Ielo L, Garon A et al. A Combination of Pharmacophore and Docking‐based Virtual Screening to Discover new Tyrosinase Inhibitors. Molecular Informatics. 2020 Mar;39(3). 1900054. doi.org/10.1002/minf.201900054
Kalaba P, Ilić M, Aher NY, Dragačević V, Wieder M, Zehl M et al. Structure-Activity Relationships of Novel Thiazole-Based Modafinil Analogues Acting at Monoamine Transporters. Journal of Medicinal Chemistry. 2020 Jan 9;63(1):391-417. doi.org/10.1021/acs.jmedchem.9b01938
Ibric A, Battisti V, Deckardt S, Haller AV, Lee C, Prötsch C et al. A-ring and E-ring modifications of the cytotoxic alkaloid Luotonin A: Synthesis, computational and biological studies. Bioorganic & Medicinal Chemistry. 2020;28. 115443. doi.org/10.1016/j.bmc.2020.115443
2019
Stadler M, Monticelli S, Seidel T, Luger D, Salzer I, Boehm S et al. Design, Synthesis, and Pharmacological Evaluation of Novel β2/3 Subunit-Selective γ-Aminobutyric Acid Type A (GABA A ) Receptor Modulators. Journal of Medicinal Chemistry. 2019 Oct 1;62(1):317-341. doi.org/10.1021/acs.jmedchem.8b00859
Langer T, Ivashchenko, Mitkin, kravchenko DV, Shishkina, Bunyatyan et al. Synthesis, X-ray crystal structure, Hirshfeld surface analysis, and molecular docking study of novel inhibitor of hepatitis B: methyl 4-fluoro-3-(morpholinosulfonyl)benzo[b]thiophene-2-carboxylate. 2019.
Bauer L, Manganaro R, Zonsics B, Strating JRPM, El Kazzi P, Lorenzo Lopez M et al. Fluoxetine Inhibits Enterovirus Replication by Targeting the Viral 2C Protein in a Stereospecific Manner. ACS Infectious Diseases. 2019 Sep 13;5(9):1609-1623. doi.org/10.1021/acsinfecdis.9b00179
Rotolo RA, Dragacevic V, Kalaba P, Urban E, Zehl M, Roller A et al. The Novel Atypical Dopamine Uptake Inhibitor (S)-CE-123 Partially Reverses the Effort-Related Effects of the Dopamine Depleting Agent Tetrabenazine and Increases Progressive Ratio Responding. Frontiers in Pharmacology. 2019 Jun 28;10. 682. doi.org/10.3389/fphar.2019.00682
Chen X, Garon A, Wieder M, Houtman MJC, Zangerl-Plessl EM, Langer T et al. Computational identification of novel Kir6 channel inhibitors. Frontiers in Pharmacology. 2019 May;10. 549. doi.org/10.3389/fphar.2019.00549
Monticelli S, Holzer W, Langer T, Roller A, Olofsson B, Pace V. Sustainable Asymmetric Organolithium Chemistry: Enantio- and Chemoselective Acylations through Recycling of Solvent, Sparteine, and Weinreb "Amine". ChemSusChem. 2019 Mar 21;12(6):1147-1154. doi.org/10.1002/cssc.201802815
Monticelli S, Urban E, Langer T, Holzer W, Pace V. A Straightforward Homologation of Carbon Dioxide with Magnesium Carbenoids en Route to α-Halocarboxylic Acids. Advanced Synthesis and Catalysis. 2019 Mar 5;361(5):1001-1006. doi.org/10.1002/adsc.201801614
Ielo L, Touqeer S, Roller A, Langer T, Holzer W, Pace V. Telescoped, Divergent, Chemoselective C1 and C1-C1 Homologation of Imine Surrogates: Access to Quaternary Chloro- and Halomethyl-Trifluoromethyl Aziridines. Angewandte Chemie (International Edition). 2019 Feb 18;58(8):2479-2484. doi.org/10.1002/anie.201812525
Monticelli S, Urban E, Langer T, Holzer W, Pace V. A Straightforward Homologation of Carbon Dioxide with Magnesium Carbenoids en Route to α‐Halocarboxylic Acids. Advanced Synthesis & Catalysis. 2019.
Muchtaridi M, Yusuf M, Syahidah HN, Subarnas A, Zamri A, Bryant S et al. Cytotoxicity Of Chalcone Of Eugenia aquea Burm F. Leaves Against T47D Breast Cancer Cell Lines And Its Prediction As An Estrogen Receptor Antagonist Based On Pharmacophore-Molecular Dynamics Simulation. Advances and Applications in Bioinformatics and Chemistry. 2019;12:33-43. doi.org/10.2147/AABC.S217205
Singh N, Scalise M, Galluccio M, Wieder M, Seidel T, Langer T et al. Discovery of Potent Inhibitors for the Large Neutral Amino Acid Transporter 1 (LAT1) by Structure-Based Methods. International Journal of Molecular Sciences. 2019;20(1). 27. doi.org/10.3390/ijms20010027
Kainrad T, Hunold S, Seidel T, Langer T. LigandScout Remote: A new User-Friendly Interface for HPC and Cloud Resources. Journal of Chemical Information and Modeling. 2019;59(1):31-37. doi.org/10.1021/acs.jcim.8b00716
Monticelli S, Colella M, Pillari V, Tota A, Langer T, Holzer W et al. Modular and Chemoselective Strategy for the Direct Access to a-Fluoropoxides and Aziridines via the Addition of Fluoroiodomethyllithium to Carbonyl-Like Compounds. 2019.
Langer T. Pharmacophore Modeling: How to Enhance Virtual Screening Efficacy in Early Drug Discovery. 2019.
Monticelli S, Holzer W, Langer T, Roller A, Olofsson B, Pace V. Sustainable Asymmetric Organolithium Chemistry: Enantio-and Chemoselective Acylation through Recycling of Solvent, Sparteine and Weinred "Amine". 2019.
Langer T, ivashchenko AV, mitkin OD, kravchenko DV, Kovalenko SM, Shishkina et al. Synthesis, Single Crystal X-Ray Analysis, Prediction and Study of Pharmacological Activity of 4-(1H-Benzo[d]imidazol-2-yl)-1-Phenyl-1H-1,2,3-triazol-5-Amine and Its Solvates. Crystals - Open Access Crystallography Journal. 2019.
ivashchenko AV, Mitkin OD, Kravchenko DV, Kuznetsova IV, Kovalenko SM, Bunyatyan ND et al. Synthesis, X-ray Crystal Structure, Hirshfeld Surface Analysis, and Molecular Docking Study of Novel Hepatitis B (HBV) Inhibitor: 8-Fluoro-5-(4-fluorobenzyl)-3-(2-methoxybenzyl)-3,5-dihydro-4H-pyrimido[5,4-b]indol-4-one. Molecular Crystals and Liquid Crystals. 2019;9(8):379. doi.org/10.3390/cryst9080379