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Organic, medicinal, and computational chemistry including simulations of organic and enzymatic reactions, computer-aided drug design, and synthesis and development of therapeutic agents targeting infectious, inflammatory, and hyperproliferative diseases.
Computer-Aided Drug Discovery. Our approach features focused synthetic organic chemistry driven by state-of-the-art molecular design. The computations center on modeling protein-inhibitor complexes including docking for virtual X-ray crystal structure of a tautomerase inhibitor bound to macrophage migration inhibitory factor (MIF).high-throughput screening, growing of combinatorial libraries inside binding sites with BOMB, and lead-optimization guided by Monte Carlo free-energy simulations. Synthesis and optimization of the most promising leads are performed in our laboratory; biological testing and crystallography are pursued either in our laboratory or with collaborators. The approach has allowed efficient discovery of extraordinarily potent anti-HIV, anti-inflammatory, and anti-cancer agents. Current protein targets include HIV-1 reverse transcriptase, CXCR4, MIF, parasitic TS-DHFRs, and JAK2 kinase.
Organic, medicinal, and computational chemistry including simulations of organic and enzymatic reactions, computer-aided drug design, and synthesis and development of therapeutic agents targeting infectious, inflammatory, and hyperproliferative diseases.
Computer-Aided Drug Discovery. Our approach features focused synthetic organic chemistry driven by state-of-the-art molecular design. The computations center on modeling protein-inhibitor complexes including docking for virtual X-ray crystal structure of a tautomerase inhibitor bound to macrophage migration inhibitory factor (MIF).high-throughput screening, growing of combinatorial libraries inside binding sites with BOMB, and lead-optimization guided by Monte Carlo free-energy simulations. Synthesis and optimization of the most promising leads are performed in our laboratory; biological testing and crystallography are pursued either in our laboratory or with collaborators. The approach has allowed efficient discovery of extraordinarily potent anti-HIV, anti-inflammatory, and anti-cancer agents. Current protein targets include HIV-1 reverse transcriptase, CXCR4, MIF, parasitic TS-DHFRs, and JAK2 kinase.
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JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 23 (2023): 7338-7349
Journal of medicinal chemistryno. 16 (2023): 10959-10990
Christine R. Fisher,Felix Mba Medie,Rebeccah J. Luu,Robert B. Gaibler,Thomas J. Mulhern, Caitlin R. Miller, Chelsea J. Zhang,Logan D. Rubio,Elizabeth E. Marr, Vidhya Vijayakumar, Elizabeth P. Gabriel,Landys Lopez Quezada,
Cellsno. 22 (2023): 2639-2639
Bioorganic & medicinal chemistry letters (2023): 129216-129216
Giavana R. Prucha, Sean Henry,Klarissa Hollander,Zachary J. Carter,Krasimir A. Spasov,William L. Jorgensen,Karen S. Anderson
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY (2023): 115894-115894
JOURNAL OF CHEMICAL INFORMATION AND MODELINGno. 22 (2023): 7210-7218
PROTEIN SCIENCEno. 12 (2023): e4814-e4814
Christophe Marchand, Shar-yin N. Huang,Thomas S. Dexheimer,Wendy A. Lea,Bryan T. Mott,Adel Chergui, Alena Naumova, Andrew G. Stephen, Andrew S. Rosenthal,Ganesha Rai,Junko Murai, Rui Gao,
crossref(2023)
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