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1. Continuous collective analysis of chemical reactions

Author

Hu, Maowei, Yang, Lei, Twarog, Nathaniel, Ochoada, Jason, Li, Yong, Vrettos, Eirinaios I., Torres-Hernandez, Arnaldo X., Martinez, James B., Bhatia, Jiya, Young, Brandon M., Price, Jeanine, McGowan, Kevin, Nguyen, Theresa H., Shi, Zhe, Anyanwu, Matthew, Rimmer, Mary Ashley, Mercer, Shea, Rankovic, Zoran, Shelat, Anang A., and Blair, Daniel J.

Published
2024
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2. Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential

Author

Slavish, Peter J, Cuypers, Maxime G, Rimmer, Mary Ashley, Abdolvahabi, Alireza, Jeevan, Trushar, Kumar, Gyanendra, Jarusiewicz, Jamie A, Vaithiyalingam, Sivaraja, Jones, Jeremy C, Bowling, John J, Price, Jeanine E, DuBois, Rebecca M, Min, Jaeki, Webby, Richard J, Rankovic, Zoran, and White, Stephen W

Subjects
Medical Microbiology, Biomedical and Clinical Sciences, Antimicrobial Resistance, HIV/AIDS, Influenza, Pneumonia & Influenza, Emerging Infectious Diseases, Biodefense, Infectious Diseases, Sexually Transmitted Infections, Genetics, 5.1 Pharmaceuticals, Infection, Humans, HIV Integrase Inhibitors, RNA-Dependent RNA Polymerase, Orthomyxoviridae, Pyridones, Influenza, Human, Dibenzothiepins, Endonucleases, Triazines, Antiviral Agents, PAN endonuclease, Raltegravir, Drug discovery, Drug resistance, X-ray crystallography, Mass spectrometry, PA(N) endonuclease, Medicinal and Biomolecular Chemistry, Organic Chemistry, Pharmacology and Pharmaceutical Sciences, Medicinal & Biomolecular Chemistry, Pharmacology and pharmaceutical sciences, Medicinal and biomolecular chemistry, Organic chemistry
Abstract

Influenza is one of the leading causes of disease-related mortalities worldwide. Several strategies have been implemented during the past decades to hinder the replication cycle of influenza viruses, all of which have resulted in the emergence of resistant virus strains. The most recent example is baloxavir marboxil, where a single mutation in the active site of the target endonuclease domain of the RNA-dependent-RNA polymerase renders the recent FDA approved compound ∼1000-fold less effective. Raltegravir is a first-in-class HIV inhibitor that shows modest activity to the endonuclease. Here, we have used structure-guided approaches to create rationally designed derivative molecules that efficiently engage the endonuclease active site. The design strategy was driven by our previously published structures of endonuclease-substrate complexes, which allowed us to target functionally conserved residues and reduce the likelihood of resistance mutations. We succeeded in developing low nanomolar equipotent inhibitors of both wild-type and baloxavir-resistant endonuclease. We also developed macrocyclic versions of these inhibitors that engage the active site in the same manner as their 'open' counterparts but with reduced affinity. Structural analyses provide clear avenues for how to increase the affinity of these cyclic compounds.

Published
2023

4. Continuous collective analysis of chemical reactions

Author

Hu, Maowei, primary, Yang, Lei, additional, Twarog, Nathaniel, additional, Ochoada, Jason, additional, Li, Yong, additional, Young, Brandon, additional, Price, Jeanine, additional, McGowan, Kevin, additional, Nguyen, Theresa, additional, Shi, Zhe, additional, Rimmer, Mary Ashley, additional, Mercer, Shea, additional, Rankovic, Zoran, additional, Shelat, Anang, additional, and Blair, Daniel, additional

Published
2024
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5. Data from Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer

Author

Slavish, P. Jake, primary, Chi, Liying, primary, Yun, Mi-Kyung, primary, Tsurkan, Lyudmila, primary, Martinez, Nancy E., primary, Jonchere, Barbara, primary, Chai, Sergio C., primary, Connelly, Michele, primary, Waddell, M. Brett, primary, Das, Sourav, primary, Neale, Geoffrey, primary, Li, Zhenmei, primary, Shadrick, William R., primary, Olsen, Rachelle R., primary, Freeman, Kevin W., primary, Low, Jonathan A., primary, Price, Jeanine E., primary, Young, Brandon M., primary, Bharatham, Nagakumar, primary, Boyd, Vincent A., primary, Yang, Jun, primary, Lee, Richard E., primary, Morfouace, Marie, primary, Roussel, Martine F., primary, Chen, Taosheng, primary, Savic, Daniel, primary, Guy, R. Kiplin, primary, White, Stephen W., primary, Shelat, Anang A., primary, and Potter, Philip M., primary

Published
2023
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6. Supplementary Data from Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer

Author

Slavish, P. Jake, primary, Chi, Liying, primary, Yun, Mi-Kyung, primary, Tsurkan, Lyudmila, primary, Martinez, Nancy E., primary, Jonchere, Barbara, primary, Chai, Sergio C., primary, Connelly, Michele, primary, Waddell, M. Brett, primary, Das, Sourav, primary, Neale, Geoffrey, primary, Li, Zhenmei, primary, Shadrick, William R., primary, Olsen, Rachelle R., primary, Freeman, Kevin W., primary, Low, Jonathan A., primary, Price, Jeanine E., primary, Young, Brandon M., primary, Bharatham, Nagakumar, primary, Boyd, Vincent A., primary, Yang, Jun, primary, Lee, Richard E., primary, Morfouace, Marie, primary, Roussel, Martine F., primary, Chen, Taosheng, primary, Savic, Daniel, primary, Guy, R. Kiplin, primary, White, Stephen W., primary, Shelat, Anang A., primary, and Potter, Philip M., primary

Published
2023
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7. Chemical scaffold recycling: Structure-guided conversion of an HIV integrase inhibitor into a potent influenza virus RNA-dependent RNA polymerase inhibitor designed to minimize resistance potential

Author

Slavish, Peter J., primary, Cuypers, Maxime G., additional, Rimmer, Mary Ashley, additional, Abdolvahabi, Alireza, additional, Jeevan, Trushar, additional, Kumar, Gyanendra, additional, Jarusiewicz, Jamie A., additional, Vaithiyalingam, Sivaraja, additional, Jones, Jeremy C., additional, Bowling, John J., additional, Price, Jeanine E., additional, DuBois, Rebecca M., additional, Min, Jaeki, additional, Webby, Richard J., additional, Rankovic, Zoran, additional, and White, Stephen W., additional

Published
2023
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9. Identification of Potent, Selective, and Orally Bioavailable Small-Molecule GSPT1/2 Degraders from a Focused Library of Cereblon Modulators

Author

Nishiguchi, Gisele, primary, Keramatnia, Fatemeh, additional, Min, Jaeki, additional, Chang, Yunchao, additional, Jonchere, Barbara, additional, Das, Sourav, additional, Actis, Marisa, additional, Price, Jeanine, additional, Chepyala, Divyabharathi, additional, Young, Brandon, additional, McGowan, Kevin, additional, Slavish, P. Jake, additional, Mayasundari, Anand, additional, Jarusiewicz, Jamie A., additional, Yang, Lei, additional, Li, Yong, additional, Fu, Xiang, additional, Garrett, Shalandus H., additional, Papizan, James B., additional, Kodali, Kiran, additional, Peng, Junmin, additional, Pruett Miller, Shondra M., additional, Roussel, Martine F., additional, Mullighan, Charles, additional, Fischer, Marcus, additional, and Rankovic, Zoran, additional

Published
2021
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10. Bromodomain-Selective BET Inhibitors Are Potent Antitumor Agents against MYC-Driven Pediatric Cancer

Author

Slavish, P. Jake, primary, Chi, Liying, additional, Yun, Mi-Kyung, additional, Tsurkan, Lyudmila, additional, Martinez, Nancy E., additional, Jonchere, Barbara, additional, Chai, Sergio C., additional, Connelly, Michele, additional, Waddell, M. Brett, additional, Das, Sourav, additional, Neale, Geoffrey, additional, Li, Zhenmei, additional, Shadrick, William R., additional, Olsen, Rachelle R., additional, Freeman, Kevin W., additional, Low, Jonathan A., additional, Price, Jeanine E., additional, Young, Brandon M., additional, Bharatham, Nagakumar, additional, Boyd, Vincent A., additional, Yang, Jun, additional, Lee, Richard E., additional, Morfouace, Marie, additional, Roussel, Martine F., additional, Chen, Taosheng, additional, Savic, Daniel, additional, Guy, R. Kiplin, additional, White, Stephen W., additional, Shelat, Anang A., additional, and Potter, Philip M., additional

Published
2020
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14. Evaluation of Diarylureas for Activity Against Plasmodium falciparum

Author

Zhang, Yiqun, primary, Anderson, Marc, additional, Weisman, Jennifer L., additional, Lu, Min, additional, Choy, Cindy J., additional, Boyd, Vincent A., additional, Price, Jeanine, additional, Sigal, Martina, additional, Clark, Julie, additional, Connelly, Michele, additional, Zhu, Fangyi, additional, Guiguemde, W. Armand, additional, Jeffries, Cynthia, additional, Yang, Lei, additional, Lemoff, Andrew, additional, Liou, Ally P., additional, Webb, Thomas R., additional, DeRisi, Joseph L., additional, and Guy, R. Kiplin, additional

Published
2010
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