Publications

Found 22 results
Filters: Author is Jorgensen, William L  [Clear All Filters]
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A
Dawson, T. K., Dziedzic, P., Robertson, M. J., Cisneros, J. A., Krimmer, S. G., Newton, A. S., Tirado-Rives, J., and Jorgensen, W. L. (2017) Adding a Hydrogen Bond May Not Help: Naphthyridinone vs Quinoline Inhibitors of Macrophage Migration Inhibitory Factor. ACS Med Chem Lett. 8, 1287-1291
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Prucha, G. R., Henry, S., Hollander, K., Carter, Z. J., Spasov, K. A., Jorgensen, W. L., and Anderson, K. S. (2023) Covalent and noncovalent strategies for targeting Lys102 in HIV-1 reverse transcriptase. Eur J Med Chem. 262, 115894
Ippolito, J. A., Niu, H., Bertoletti, N., Carter, Z. J., Jin, S., Spasov, K. A., Cisneros, J. A., Valhondo, M., Cutrona, K. J., Anderson, K. S., and Jorgensen, W. L. (2021) Covalent Inhibition of Wild-Type HIV-1 Reverse Transcriptase Using a Fluorosulfate Warhead. ACS Med Chem Lett. 12, 249-255
Chan, A. H., Lee, W. - G., Spasov, K. A., Cisneros, J. A., Kudalkar, S. N., Petrova, Z. O., Buckingham, A. B., Anderson, K. S., and Jorgensen, W. L. (2017) Covalent inhibitors for eradication of drug-resistant HIV-1 reverse transcriptase: From design to protein crystallography. Proc Natl Acad Sci U S A. 10.1073/pnas.1711463114
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Lee, W. - G., Chan, A. H., Spasov, K. A., Anderson, K. S., and Jorgensen, W. L. (2016) Design, Conformation, and Crystallography of 2-Naphthyl Phenyl Ethers as Potent Anti-HIV Agents. ACS Med Chem Lett. 7, 1156-1160
Carter, Z. J., Hollander, K., Spasov, K. A., Anderson, K. S., and Jorgensen, W. L. (2023) Design, synthesis, and biological testing of biphenylmethyloxazole inhibitors targeting HIV-1 reverse transcriptase. Bioorg Med Chem Lett. 84, 129216
Dziedzic, P., Cisneros, J. A., Robertson, M. J., Hare, A. A., Danford, N. E., Baxter, R. H. G., and Jorgensen, W. L. (2015) Design, synthesis, and protein crystallography of biaryltriazoles as potent tautomerase inhibitors of macrophage migration inhibitory factor. J Am Chem Soc. 137, 2996-3003
Lee, W. - G., Frey, K. M., Gallardo-Macias, R., Spasov, K. A., Chan, A. H., Anderson, K. S., and Jorgensen, W. L. (2015) Discovery and crystallography of bicyclic arylaminoazines as potent inhibitors of HIV-1 reverse transcriptase. Bioorg Med Chem Lett. 25, 4824-4827
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Hollander, K., Chan, A. H., Frey, K. M., Hunker, O., Ippolito, J. A., Spasov, K. A., Yeh, Y. - H. J., Jorgensen, W. L., Ho, Y. - C., and Anderson, K. S. (2023) Exploring novel HIV-1 reverse transcriptase inhibitors with drug-resistant mutants: A double mutant surprise. Protein Sci. 32, e4814
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Puleo, D. E., Kucera, K., Hammarén, H. M., Ungureanu, D., Newton, A. S., Silvennoinen, O., Jorgensen, W. L., and Schlessinger, J. (2017) Identification and Characterization of JAK2 Pseudokinase Domain Small Molecule Binders. ACS Med Chem Lett. 8, 618-621
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Newton, A. S., Deiana, L., Puleo, D. E., Cisneros, J. A., Cutrona, K. J., Schlessinger, J., and Jorgensen, W. L. (2017) JAK2 JH2 Fluorescence Polarization Assay and Crystal Structures for Complexes with Three Small Molecules. ACS Med Chem Lett. 8, 614-617
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Zhang, C. - H., Spasov, K. A., Reilly, R. A., Hollander, K., Stone, E. A., Ippolito, J. A., Liosi, M. - E., Deshmukh, M. G., Tirado-Rives, J., Zhang, S., Liang, Z., Miller, S. J., Isaacs, F., Lindenbach, B. D., Anderson, K. S., and Jorgensen, W. L. (2021) Optimization of Triarylpyridinone Inhibitors of the Main Protease of SARS-CoV-2 to Low-Nanomolar Antiviral Potency. ACS Med Chem Lett. 12, 1325-1332
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Zhang, C. - H., Stone, E. A., Deshmukh, M., Ippolito, J. A., Ghahremanpour, M. M., Tirado-Rives, J., Spasov, K. A., Zhang, S., Takeo, Y., Kudalkar, S. N., Liang, Z., Isaacs, F., Lindenbach, B., Miller, S. J., Anderson, K. S., and Jorgensen, W. L. (2021) Potent Noncovalent Inhibitors of the Main Protease of SARS-CoV-2 from Molecular Sculpting of the Drug Perampanel Guided by Free Energy Perturbation Calculations. ACS Cent Sci. 7, 467-475
Papini, C., Ullah, I., Ranjan, A. P., Zhang, S., Wu, Q., Spasov, K. A., Zhang, C., Mothes, W., Crawford, J. M., Lindenbach, B. D., Uchil, P. D., Kumar, P., Jorgensen, W. L., and Anderson, K. S. (2024) Proof-of-concept studies with a computationally designed M inhibitor as a synergistic combination regimen alternative to Paxlovid. Proc Natl Acad Sci U S A. 121, e2320713121
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Liosi, M. - E., Krimmer, S. G., Newton, A. S., Dawson, T., Puleo, D. E., Cutrona, K. J., Suzuki, Y., Schlessinger, J., and Jorgensen, W. L. (2020) Selective Janus Kinase 2 (JAK2) Pseudokinase Ligands with a Diaminotriazole Core. J Med Chem. 10.1021/acs.jmedchem.0c00192
Kudalkar, S. N., Ullah, I., Bertoletti, N., Mandl, H. K., Cisneros, J. A., Beloor, J., Chan, A. H., Quijano, E., W Saltzman, M., Jorgensen, W. L., Kumar, P., and Anderson, K. S. (2019) Structural and pharmacological evaluation of a novel non-nucleoside reverse transcriptase inhibitor as a promising long acting nanoformulation for treating HIV. Antiviral Res. 167, 110-116
Kudalkar, S. N., Beloor, J., Chan, A. H., Lee, W. - G., Jorgensen, W. L., Kumar, P., and Anderson, K. S. (2017) Structural and Preclinical Studies of Computationally Designed Non-Nucleoside Reverse Transcriptase Inhibitors for Treating HIV infection. Mol Pharmacol. 91, 383-391
Duong, V. N., Ippolito, J. A., Chan, A. H., Lee, W. - G., Spasov, K. A., Jorgensen, W. L., and Anderson, K. S. (2020) Structural investigation of 2-naphthyl phenyl ether inhibitors bound to WT and Y181C reverse transcriptase highlights key features of the NNRTI binding site. Protein Sci. 10.1002/pro.3910
Frey, K. M., Bertoletti, N., Chan, A. H., Ippolito, J. A., Bollini, M., Spasov, K. A., Jorgensen, W. L., and Anderson, K. S. (2022) Structural Studies and Structure Activity Relationships for Novel Computationally Designed Non-nucleoside Inhibitors and Their Interactions With HIV-1 Reverse Transcriptase. Front Mol Biosci. 9, 805187
Deshmukh, M. G., Ippolito, J. A., Zhang, C. - H., Stone, E. A., Reilly, R. A., Miller, S. J., Jorgensen, W. L., and Anderson, K. S. (2021) Structure-guided design of a perampanel-derived pharmacophore targeting the SARS-CoV-2 main protease. Structure. 10.1016/j.str.2021.06.002
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Ruiz, V. G., Czyzyk, D. J., Kumar, V. P., Jorgensen, W. L., and Anderson, K. S. (2020) Targeting the TS dimer interface in bifunctional Cryptosporidium hominis TS-DHFR from parasitic protozoa: Virtual screening identifies novel TS allosteric inhibitors. Bioorg Med Chem Lett. 30, 127292
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Czyzyk, D. J., Valhondo, M., Jorgensen, W. L., and Anderson, K. S. (2019) Understanding the structural basis of species selective, stereospecific inhibition for Cryptosporidium and human thymidylate synthase. FEBS Lett. 593, 2069-2078