| Structure-based optimization and biological evaluation of potent and selective MMP-7 inhibitors for kidney fibrosis
Abe-Sato, K., Tabuse, H., Kanazawa, H., Kamitani, M., Endo, M., Tokura, S., … Oka, Y. (2023). Structure-based optimization and biological evaluation of potent and selective MMP-7 inhibitors for kidney fibrosis. Journal of Medicinal Chemistry, 66(21), 14653-14668. https://doi.org/10.1021/acs.jmedchem.3c01166 |
| Discovery of the TLR7/8 antagonist MHV370 for treatment of systemic autoimmune diseases
Alper, P., Betschart, C., André, C., Boulay, T., Cheng, D., Deane, J., … Michellys, P. Y. (2023). Discovery of the TLR7/8 antagonist MHV370 for treatment of systemic autoimmune diseases. ACS Medicinal Chemistry Letters, 14(8), 1054-1062. https://doi.org/10.1021/acsmedchemlett.3c00136 |
| Lipid exchange in crystal-confined fatty acid binding proteins: X-ray evidence and molecular dynamics explanation
Alvarez, H. A., Cousido-Siah, A., Espinosa, Y. R., Podjarny, A., Carlevaro, C. M., & Howard, E. (2023). Lipid exchange in crystal-confined fatty acid binding proteins: X-ray evidence and molecular dynamics explanation. Proteins, 91(11), 1525-1534. https://doi.org/10.1002/prot.26546 |
| Development of a potent cyclic peptide inhibitor of the nNOS/PSD-95 interaction
Balboa, J. R., Essig, D. J., Ma, S., Karer, N., Clemmensen, L. S., Pedersen, S. W., … Strømgaard, K. (2023). Development of a potent cyclic peptide inhibitor of the nNOS/PSD-95 interaction. Journal of Medicinal Chemistry, 66(1), 976-990. https://doi.org/10.1021/acs.jmedchem.2c01803 |
| Identification of M4205 - a highly selective inhibitor of KIT mutations for treatment of unresectable metastatic or recurrent gastrointestinal stromal tumors
Blum, A., Dorsch, D., Linde, N., Brandstetter, S., Buchstaller, H. P., Busch, M., … Esdar, C. (2023). Identification of M4205 - a highly selective inhibitor of KIT mutations for treatment of unresectable metastatic or recurrent gastrointestinal stromal tumors. Journal of Medicinal Chemistry, 66(4), 2386-2395. https://doi.org/10.1021/acs.jmedchem.2c00851 |
| Discovery of cycloalkyl[<em>c</em>]thiophenes as novel scaffolds for hypoxia-inducible factor-2<em>α</em> inhibitors
Buchstaller, H. P., Sala-Hojman, A., Leiendecker, M., Albers, J., Anlauf, U., Berges, N., … Zarębski, A. (2023). Discovery of cycloalkyl[c]thiophenes as novel scaffolds for hypoxia-inducible factor-2α inhibitors. Journal of Medicinal Chemistry, 66(13), 8666-8686. https://doi.org/10.1021/acs.jmedchem.3c00332 |
| Oxygen-induced chromophore degradation in the photoswitchable red fluorescent protein rsCherry
Bui, T. Y. H., De Zitter, E., Moeyaert, B., Pecqueur, L., Srinivasu, B. Y., Economou, A., … Pedre, B. (2023). Oxygen-induced chromophore degradation in the photoswitchable red fluorescent protein rsCherry. International Journal of Biological Macromolecules, 239, 124179 (9 pp.). https://doi.org/10.1016/j.ijbiomac.2023.124179 |
| Structural and functional characterization of the ureidoacrylate amidohydrolase RutB from <em>Escherichia coli</em>
Busch, M. R., Rajendran, C., & Sterner, R. (2023). Structural and functional characterization of the ureidoacrylate amidohydrolase RutB from Escherichia coli. Biochemistry, 62(3), 863-872. https://doi.org/10.1021/acs.biochem.2c00640 |
| FRAGTORY: pharmacophore-focused design, synthesis, and evaluation of an sp<sup>3</sup>-enriched fragment library
Bührmann, M., Kallepu, S., Warmuth, J. D., Wiese, J. N., Ehrt, C., Vatheuer, H., … Rauh, D. (2023). FRAGTORY: pharmacophore-focused design, synthesis, and evaluation of an sp3-enriched fragment library. Journal of Medicinal Chemistry, 66(9), 6297-6314. https://doi.org/10.1021/acs.jmedchem.3c00187 |
| Improved repeat protein stability by combined consensus and computational protein design
Cucuzza, S., Michel, E., Mittl, P. R. E., Zerbe, O., & Plückthun, A. (2023). Improved repeat protein stability by combined consensus and computational protein design. Biochemistry, 62(2), 318-329. https://doi.org/10.1021/acs.biochem.2c00083 |
| Discovery of a series of indane-containing NBTIs with activity against multidrug-resistant gram-negative pathogens
Cumming, J. G., Kreis, L., Kühne, H., Wermuth, R., Vercruysse, M., Kramer, C., … Xu, Z. (2023). Discovery of a series of indane-containing NBTIs with activity against multidrug-resistant gram-negative pathogens. ACS Medicinal Chemistry Letters, 14(7), 993-998. https://doi.org/10.1021/acsmedchemlett.3c00187 |
| Rationally guided improvement of NOV1 dioxygenase for the conversion of lignin-derived isoeugenol to vanillin
De Simone, M., Alvigini, L., Alonso-Cotchico, L., Brissos, V., Caroli, J., Lucas, M. F., … Martins, L. O. (2023). Rationally guided improvement of NOV1 dioxygenase for the conversion of lignin-derived isoeugenol to vanillin. Biochemistry, 62(2), 419-428. https://doi.org/10.1021/acs.biochem.2c00168 |
| Leucettinibs, a class of DYRK/CLK kinase inhibitors Inspired by the marine sponge natural product leucettamine B
Deau, E., Lindberg, M. F., Miege, F., Roche, D., George, N., George, P., … Meijer, L. (2023). Leucettinibs, a class of DYRK/CLK kinase inhibitors Inspired by the marine sponge natural product leucettamine B. Journal of Medicinal Chemistry, 66(15), 10694-10714. https://doi.org/10.1021/acs.jmedchem.3c00884 |
| Macrocyclic carbon-linked pyrazoles as novel inhibitors of MCL-1
Demin, S., Peschiulli, A., Velter, A. I., Vos, A., De Boeck, B., Miller, B., … Philippar, U. (2023). Macrocyclic carbon-linked pyrazoles as novel inhibitors of MCL-1. ACS Medicinal Chemistry Letters, 14(7), 955-961. https://doi.org/10.1021/acsmedchemlett.3c00141 |
| An unusual active site architecture in cytochrome c nitrite reductase NrfA-1 from <em>Geobacter metallireducens</em>
Denkhaus, L., Siffert, F., & Einsle, O. (2023). An unusual active site architecture in cytochrome c nitrite reductase NrfA-1 from Geobacter metallireducens. FEMS Microbiology Letters, 370, fnad068 (8 pp.). https://doi.org/10.1093/femsle/fnad068 |
| Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design
Ebenhoch, R., Bauer, M., Romig, H., Gottschling, D., Kley, J. T., Heine, N., … Pautsch, A. (2023). Crystal structures of human and mouse ketohexokinase provide a structural basis for species- and isoform-selective inhibitor design. Acta Crystallographica Section D: Structural Biology, 79(10), 871-880. https://doi.org/10.1107/S2059798323006137 |
| N‐terminal β‐strand in YAP is critical for stronger binding to scalloped relative to TEAD transcription factor
Fedir, B., Yannick, M., Marco, M., Patrizia, F., Catherine, Z., Frédéric, V., … Patrick, C. (2023). N‐terminal β‐strand in YAP is critical for stronger binding to scalloped relative to TEAD transcription factor. Protein Science, 32(1), e4545 (13 pp.). https://doi.org/10.1002/pro.4545 |
| Computational prediction of cyclic peptide structural ensembles and application to the design of keap1 binders
Fonseca Lopez, F., Miao, J., Damjanovic, J., Bischof, L., Braun, M. B., Ling, Y., … Kritzer, J. A. (2023). Computational prediction of cyclic peptide structural ensembles and application to the design of keap1 binders. Journal of Chemical Information and Modeling, 63(21), 6925-6937. https://doi.org/10.1021/acs.jcim.3c01337 |
| Heterocomplex structure of a polyketide synthase component involved in modular backbone halogenation
Fraley, A. E., Dell, M., Schmalhofer, M., Meoded, R. A., Bergande, C., Groll, M., & Piel, J. (2023). Heterocomplex structure of a polyketide synthase component involved in modular backbone halogenation. Structure, 31(5), 565-572.e4. https://doi.org/10.1016/j.str.2023.02.010 |
| Discovery of sulanemadlin (ALRN-6924), the first cell-permeating, stabilized <em>α</em>-helical peptide in clinical development
Guerlavais, V., Sawyer, T. K., Carvajal, L., Chang, Y. S., Graves, B., Ren, J. G., … Annis, D. A. (2023). Discovery of sulanemadlin (ALRN-6924), the first cell-permeating, stabilized α-helical peptide in clinical development. Journal of Medicinal Chemistry, 66(14), 9401-9417. https://doi.org/10.1021/acs.jmedchem.3c00623 |
