Machine learning-augmented molecular dynamics simulations (MD) reveal insights into the disconnect between affinity and activation of ZTP riboswitch ligands.

Autor: Fullenkamp CR; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD, USA., Mehdi S; Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park 20742, USA., Jones CP; Laboratory of Nucleic Acids, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USA., Tenney L; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD, USA., Pichling P; Laboratory of Nucleic Acids, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USA., Prestwood PR; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD, USA., Ferré-D'Amaré AR; Laboratory of Nucleic Acids, National Heart, Lung, and Blood Institute, National Institutes of Health, Bethesda, MD, USA., Tiwary P; Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park 20742, USA.; University of Maryland Institute for Health Computing, Bethesda, Maryland 20852, USA., Schneekloth JS Jr; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD, USA.

Publikováno v: BioRxiv : the preprint server for biology [bioRxiv] 2024 Sep 14. Date of Electronic Publication: 2024 Sep 14.

Investigating the NRAS 5' UTR as a target for small molecules.

Autor: Balaratnam S; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Torrey ZR; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Calabrese DR; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Banco MT; Biochemistry and Biophysics Center, National Heart, Lung and Blood Institute, Bethesda, MD 20892, USA., Yazdani K; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Liang X; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Fullenkamp CR; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Seshadri S; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA., Holewinski RJ; Protein Characterization Laboratory, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc, Frederick, MD 21702, USA., Andresson T; Protein Characterization Laboratory, Cancer Research Technology Program, Frederick National Laboratory for Cancer Research, Leidos Biomedical Research, Inc, Frederick, MD 21702, USA., Ferré-D'Amaré AR; Biochemistry and Biophysics Center, National Heart, Lung and Blood Institute, Bethesda, MD 20892, USA., Incarnato D; Department of Molecular Genetics, Groningen Biomolecular Sciences and Biotechnology Institute (GBB), University of Groningen, Groningen, the Netherlands., Schneekloth JS Jr; Chemical Biology Laboratory, National Cancer Institute, Frederick, MD 21702, USA. Electronic address: schneeklothjs@mail.nih.gov.

Publikováno v: Cell chemical biology [Cell Chem Biol] 2023 Jun 15; Vol. 30 (6), pp. 643-657.e8. Date of Electronic Publication: 2023 May 30.

Properties of Configurationally Stable Atropoenantiomers in Macrocyclic Natural Products and the Chrysophaentin Family.

Autor: Bewley CA; Laboratory of Bioorganic Chemistry, 8 Center Drive, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States., Sulikowski GA; Department of Chemistry, Vanderbilt University, 2213 Garland Avenue, Nashville, Tennessee 37235, United States.; Vanderbilt Institute of Chemical Biology, Vanderbilt University, 7330 Stevenson Center, Nashville, Tennessee 37235, United States., Yang ZJ; Department of Chemistry, Vanderbilt University, 2213 Garland Avenue, Nashville, Tennessee 37235, United States.; Vanderbilt Institute of Chemical Biology, Vanderbilt University, 7330 Stevenson Center, Nashville, Tennessee 37235, United States., Bifulco G; Dipartimento di Farmacia, Università di Salerno, via Giovanni Paolo II 132, 84084 Fisciano (SA), Italy., Cho HM; Laboratory of Bioorganic Chemistry, 8 Center Drive, National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health, Bethesda, Maryland 20892, United States., Fullenkamp CR; Department of Chemistry, Vanderbilt University, 2213 Garland Avenue, Nashville, Tennessee 37235, United States.

Publikováno v: Accounts of chemical research [Acc Chem Res] 2023 Feb 21; Vol. 56 (4), pp. 414-424. Date of Electronic Publication: 2023 Feb 02.

Simvastatin and ML141 Decrease Intracellular Streptococcus pyogenes Infection.

Autor: Caffo L; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Sneed BL; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Burcham C; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Reed K; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Hahn NC; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Bell S; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Downham O; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Evans MD; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Fullenkamp CR; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Drinnon TK; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Bishop D; Indiana University School of Medicine - Muncie Campus, Muncie, IN, 47306, United States., Bruns HA; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., McKillip JL; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., Sammelson RE; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States., McDowell SA; Ball State University, RH 105, 2100 West Riverside Avenue, Muncie, Indiana 47306, United States.

Publikováno v: Current pharmaceutical biotechnology [Curr Pharm Biotechnol] 2019; Vol. 20 (9), pp. 733-744.