Publications
Showing entries 1 - 20 out of 198
2024
Pojtanadithee P, Isswanich K, Buaban K, Chamni S, Wilasluck P, Deetanya P et al. A combination of structure-based virtual screening and experimental strategies to identify the potency of caffeic acid ester derivatives as SARS-CoV-2 3CLpro inhibitor from an in-house database. Biophysical Chemistry. 2024 Jan;304:107125. doi: 10.1016/j.bpc.2023.107125
2023
Millard M, Kilian J, Ozenil M, Mogeritsch M, Schwingenschlögl-Maisetschläger V, Holzer W et al. Design, synthesis and preclinical evaluation of muscarine receptor antagonists via a scaffold-hopping approach. European Journal of Medicinal Chemistry. 2023 Dec 15;262:115891. doi: 10.1016/j.ejmech.2023.115891
Kalaba P, Pacher K, Neill PJ, Dragacevic V, Zehl M, Wackerlig J et al. Chirality Matters: Fine-Tuning of Novel Monoamine Reuptake Inhibitors Selectivity through Manipulation of Stereochemistry. Biomolecules. 2023 Sep;13(9):1415. doi: 10.3390/biom13091415
Malik M, Senatore R, Langer T, Holzer W, Pace V. Base-mediated homologative rearrangement of nitrogen-oxygen bonds of N-methyl-N-oxyamides. Chemical Science. 2023 Aug 29;14(37):10140-10146. doi: 10.1039/d3sc03216g
Pojtanadithee P, Hengphasatporn K, Suroengrit A, Boonyasuppayakorn S, Wilasluck P, Deetanya P et al. Identification of Promising Sulfonamide Chalcones as Inhibitors of SARS-CoV-2 3CLpro through Structure-Based Virtual Screening and Experimental Approaches. Journal of Chemical Information and Modeling. 2023 Aug 28;63:5244-5258. doi: 10.1021/acs.jcim.3c00663
Lubec J, Hussein AM, Kalaba P, Feyissa DD, Arias-Sandoval E, Cybulska-Klosowicz A et al. Low-Affinity/High-Selectivity Dopamine Transport Inhibition Sufficient to Rescue Cognitive Functions in the Aging Rat. Biomolecules. 2023 Mar 3;13(3):467. doi: 10.3390/biom13030467
Heider J, Kilian J, Garifulina A, Hering S, Langer T, Seidel T. Apo2ph4: A Versatile Workflow for the Generation of Receptor-based Pharmacophore Models for Virtual Screening. Journal of Chemical Information and Modeling. 2023 Jan 9;63(1):101-110. doi: 10.1021/acs.jcim.2c00814
2022
Simeone X, Ernst M, Seidel T, Heider J, Enz D, Monticelli S et al. Novel alpha6 preferring GABA-A receptor ligands based on loreclezole. European Journal of Medicinal Chemistry. 2022 Dec 15;244:114780. doi: 10.1016/j.ejmech.2022.114780
Ielo L, Patamia V, Citarella A, Efferth T, Shahhamzehei N, Schirmeister T et al. Novel Class of Proteasome Inhibitors: In Silico and In Vitro Evaluation of Diverse Chloro(trifluoromethyl)aziridines. International Journal of Molecular Sciences. 2022 Oct;23(20):12363. doi: 10.3390/ijms232012363
Sanachai K, Mahalapbutr P, Hengphasatporn K, Shigeta Y, Seetaha S, Tabtimmai L et al. Pharmacophore-Based Virtual Screening and Experimental Validation of Pyrazolone-Derived Inhibitors toward Janus Kinases. ACS Omega. 2022 Sep 20;7(37):33548-33559. doi: 10.1021/acsomega.2c04535
Bryant SD, Ibis G, Seidel T, Kohlbacher S, Heider J, Ernst M et al. The NeuroDeRisk toolbox: DeRisking chemical structures for neurotoxic adverse outcomes. Toxicology Letters. 2022 Sep 1;368(Suppl.1):S82-S82. doi: 10.1016/j.toxlet.2022.07.239
Kohlbacher SM, Schmid M, Seidel T, Langer T. Applications of the Novel Quantitative Pharmacophore Activity Relationship Method QPhAR in Virtual Screening and Lead-Optimisation. Pharmaceuticals. 2022 Sep;15(9):1122. doi: 10.3390/ph15091122
Kirchweger B, Wasilewicz A, Fischhuber K, Tahir A, Chen Y, Heiss EH et al. In Silico and In Vitro Approach to Assess Direct Allosteric AMPK Activators from Nature. Planta Medica. 2022 Aug;88(9-10):794-804. doi: 10.1055/a-1797-3030
Kouhnavardi S, Ecevitoglu A, Dragacevic V, Sanna F, Arias-Sandoval E, Kalaba P et al. A Novel and Selective Dopamine Transporter Inhibitor, (S)-MK-26, Promotes Hippocampal Synaptic Plasticity and Restores Effort-Related Motivational Dysfunctions. Biomolecules. 2022 Jul;12(7):881. doi: 10.3390/biom12070881
Bampali K, Koniuszewski F, Silva LL, Rehman S, Vogel FD, Seidel T et al. Tricyclic antipsychotics and antidepressants can inhibit α5-containing GABAA receptors by two distinct mechanisms. British Journal of Pharmacology. 2022 Jul;179(14):3675-3692. doi: 10.1111/bph.15807
Sanachai K, Somboon T, Wilasluck P, Deetanya P, Wolschann P, Langer T et al. Identification of repurposing therapeutics toward SARS-CoV-2 main protease by virtual screening. PLoS ONE. 2022 Jun 30;17(6):e0269563. doi: 10.1371/journal.pone.0269563
Mayr F, Wieder M, Wieder O, Langer T. Improving Small Molecule pK a Prediction Using Transfer Learning With Graph Neural Networks. Frontiers in Chemistry. 2022 May 26;10:866585. doi: 10.1101/2022.01.20.476787, 10.3389/fchem.2022.866585
Seidel T, Permann C, Wieder O, Kohlbacher SM, Langer T. High-Quality Conformer Generation with CDPKit/CONFORT: Algorithm and Performance Assessment. 2022 May 13. doi: 10.21203/rs.3.rs-1597257/v1
Koniuszewski F, Vogel FD, Bampali K, Fabjan J, Seidel T, Scholze P et al. Molecular Mingling: Multimodal Predictions of Ligand Promiscuity in Pentameric Ligand-Gated Ion Channels. Frontiers in Molecular Biosciences. 2022 May 9;9:860246. doi: 10.3389/fmolb.2022.860246
Kilian J, Millard M, Ozenil M, Krause D, Ghaderi K, Holzer W et al. Synthesis, Biological Evaluation, and Docking Studies of Antagonistic Hydroxylated Arecaidine Esters Targeting mAChRs. Molecules. 2022 May;27(10):3173. doi: 10.3390/molecules27103173