Publications

Pranweerapaiboon K, Garon A, Seidel T, Janta S, Plubrukarn A, Chaithirayanon K et al. In vitro and in silico studies of holothurin A on androgen receptor in prostate cancer. Journal of biomolecular structure & dynamics. 2021 Sep 13. doi.org/10.1080/07391102.2021.1975562

Kohlbacher SM, Langer T, Seidel T. QPHAR: quantitative pharmacophore activity relationship: method and validation. Journal of Cheminformatics. 2021 Aug 9;13(1). 57. doi.org/10.1186/s13321-021-00537-9

Battisti V, Urban E, Langer T. Antivirals against the Chikungunya Virus. Viruses. 2021 Jul;13(7). 1307. doi.org/10.3390/v13071307

Lubec J, Kalaba P, Hussein AM, Feyissa DD, Kotob MH, Mahmmoud RR et al. Reinstatement of synaptic plasticity in the aging brain through specific dopamine transporter inhibition. Molecular Psychiatry. 2021 Jul. doi.org/10.1038/s41380-021-01214-x

Kovacikova K, González MG, Jones R, Reguera J, Gigante A, Pérez-Pérez MJ et al. Structural insights into the mechanisms of action of functionally distinct classes of Chikungunya virus nonstructural protein 1 inhibitors. Antimicrobial Agents and Chemotherapy. 2021 Jul;65(7). e02566-20. doi.org/10.1128/AAC.02566-20

Mekni N, Coronnello C, Langer T, De Rosa M, Perricone U. Support Vector Machine as a Supervised Learning for the Prioritization of Novel Potential SARS-CoV-2 Main Protease Inhibitors. International Journal of Molecular Sciences. 2021 Jul;22(14). 7714. doi.org/10.3390/ijms22147714

Ozenil M, Aronow J, Millard M, Langer T, Wadsak W, Hacker M et al. Update on PET Tracer Development for Muscarinic Acetylcholine Receptors. Pharmaceuticals. 2021 Jun 2. doi.org/10.3390/ph14060530

Vittorio S, Seidel T, Garon A, Gitto R, Langer T, De Luca L. In Silico Identification of Potential Druggable Binding Sites on CIN85 SH3 Domain. International Journal of Molecular Sciences. 2021 Jan;22(2). 534. doi.org/10.3390/ijms22020534

Miele M, Citarella A, Langer T, Urban E, Zehl M, Holzer W et al. Chemoselective Homologation-Deoxygenation Strategy Enabling the Direct Conversion of Carbonyls into (n+1)-Halomethyl-Alkanes. Organic Letters. 2020 Oct 2;22(19):7629-7634. doi.org/10.1021/acs.orglett.0c02831

Battisti V, Wieder O, Garon A, Seidel T, Urban E, Langer T. A Computational Approach to Identify Potential Novel Inhibitors against the Coronavirus SARS-CoV-2. Molecular Informatics. 2020 Oct;39(10). e2000090. doi.org/10.1002/minf.202000090

Kovalenko SM, Drushlyak OG, Shishkina SV, Konovalova IS, Mariutsa IO, Bunyatyan ND et al. Methylation of Methyl 4-Hydroxy-2-thioxo-1,2-dihydroquinoline-3-carboxylate: Synthetic, Crystallographic, and Molecular Docking Studies. Molecules (Basel, Switzerland). 2020 Sep 16;25(18). doi.org/10.3390/molecules25184238

Wackerlig J, Köfeler HC, Korz V, Hussein AM, Feyissa DD, Höger H et al. Differences in Hypothalamic Lipid Profiles of Young and Aged Male Rats With Impaired and Unimpaired Spatial Cognitive Abilities and Memory. Frontiers in Aging Neuroscience. 2020 Jul 3;12. 204. doi.org/10.3389/fnagi.2020.00204

Moesslacher J, Battisti V, Delang L, Neyts J, Abdelnabi R, Pürstinger G et al. Identification of 2-(4-(Phenylsulfonyl)piperazine-1-yl)pyrimidine Analogues as Novel Inhibitors of Chikungunya Virus. ACS Medicinal Chemistry Letters . 2020 May 14;11(5):906-912. doi.org/10.1021/acsmedchemlett.9b00662

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 May 1;28(9). 115443. doi.org/10.1016/j.bmc.2020.115443

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

Hengphasatporn K, Garon A, Wolschann P, Langer T, Yasuteru S, Huynh TNT et al. Multiple virtual screening strategies for the discovery of novel compounds active against dengue virus: A hit identification study. Scientia Pharmaceutica. 2020 Mar;88(1). 2. doi.org/10.3390/scipharm88010002

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