LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators

Sharma, Lalit Kumar; Yun, Mi Kyung; Subramanian, Chitra; Tangallapally, Rajendra; Jackowski, Suzanne; Rock, Charles O.; White, Stephen W.; Lee, Richard E.

doi:10.1016/j.bmc.2021.116504

LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators

Journal Article · 01 December 2021 · Bioorgan. Med. Chem.

DOI:https://doi.org/10.1016/j.bmc.2021.116504· OSTI ID:1836680

Sharma, Lalit Kumar; Yun, Mi Kyung; Subramanian, Chitra; Tangallapally, Rajendra; Jackowski, Suzanne; Rock, Charles O.; White, Stephen W.; Lee, Richard E.

Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)

Sponsoring Organization:: DOE - Office Of Science; National Institutes of Health (NIH)

OSTI ID:: 1836680

Journal Information:: Bioorgan. Med. Chem., Vol. 52

Country of Publication:: United States

Language:: ENGLISH

References (25)

Coenzyme A: Back in action Leonardi, R.; Zhang, Y.; Rock, C. Progress in Lipid Research, Vol. 44, Issue 2-3 https://doi.org/10.1016/j.plipres.2005.04.001	journal	March 2005
Regulation of coenzyme A biosynthesis Jackowski, S.; Rock, C. O. Journal of Bacteriology, Vol. 148, Issue 3 https://doi.org/10.1128/jb.148.3.926-932.1981	journal	December 1981
A novel pantothenate kinase gene (PANK2) is defective in Hallervorden-Spatz syndrome Zhou, Bing; Westaway, Shawn K.; Levinson, Barbara Nature Genetics, Vol. 28, Issue 4 https://doi.org/10.1038/ng572	journal	July 2001
Feedback Regulation of Murine Pantothenate Kinase 3 by Coenzyme A and Coenzyme A Thioesters Zhang, Yong-Mei; Rock, Charles O.; Jackowski, Suzanne Journal of Biological Chemistry, Vol. 280, Issue 38 https://doi.org/10.1074/jbc.M506275200	journal	July 2005
The murine pantothenate kinase ( Pank1 ) gene encodes two differentially regulated pantothenate kinase isozymes Rock, Charles O.; Karim, Mohammad A.; Zhang, Yong-Mei Gene, Vol. 291, Issue 1-2 https://doi.org/10.1016/S0378-1119(02)00564-4	journal	May 2002
Mitochondrial Localization of Human PANK2 and Hypotheses of Secondary Iron Accumulation in Pantothenate Kinase-Associated Neurodegeneration Johnson, Monique A.; Kuo, Yien Ming; Westaway, Shawn K. Annals of the New York Academy of Sciences, Vol. 1012, Issue 1 https://doi.org/10.1196/annals.1306.023	journal	March 2004
Altered Neuronal Mitochondrial Coenzyme A Synthesis in Neurodegeneration with Brain Iron Accumulation Caused by Abnormal Processing, Stability, and Catalytic Activity of Mutant Pantothenate Kinase 2 Kotzbauer, P. T. Journal of Neuroscience, Vol. 25, Issue 3 https://doi.org/10.1523/JNEUROSCI.4265-04.2005	journal	January 2005
A therapeutic approach to pantothenate kinase associated neurodegeneration Sharma, Lalit Kumar; Subramanian, Chitra; Yun, Mi-Kyung Nature Communications, Vol. 9, Issue 1 https://doi.org/10.1038/s41467-018-06703-2	journal	October 2018
Pantothenate kinase activation relieves coenzyme A sequestration and improves mitochondrial function in mice with propionic acidemia Subramanian, Chitra; Frank, Matthew W.; Tangallapally, Rajendra Science Translational Medicine, Vol. 13, Issue 611 https://doi.org/10.1126/scitranslmed.abf5965	journal	September 2021
Germline Deletion of Pantothenate Kinases 1 and 2 Reveals the Key Roles for CoA in Postnatal Metabolism Garcia, Matthew; Leonardi, Roberta; Zhang, Yong-Mei PLoS ONE, Vol. 7, Issue 7 https://doi.org/10.1371/journal.pone.0040871	journal	July 2012
Developing Pantetheinase-Resistant Pantothenamide Antibacterials: Structural Modification Impacts on PanK Interaction and Mode of Action Barnard, Leanne; Mostert, Konrad J.; van Otterlo, Willem A. L. ACS Infectious Diseases, Vol. 4, Issue 5 https://doi.org/10.1021/acsinfecdis.7b00240	journal	January 2018
Pantothenamides Are Potent, On-Target Inhibitors of Plasmodium falciparum Growth When Serum Pantetheinase Is Inactivated Spry, Christina; Macuamule, Cristiano; Lin, Zhiyang PLoS ONE, Vol. 8, Issue 2 https://doi.org/10.1371/journal.pone.0054974	journal	February 2013
A High-Throughput Screen Reveals New Small-Molecule Activators and Inhibitors of Pantothenate Kinases Sharma, Lalit Kumar; Leonardi, Roberta; Lin, Wenwei Journal of Medicinal Chemistry, Vol. 58, Issue 3 https://doi.org/10.1021/jm501585q	journal	January 2015
The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations Shultz, Michael D. Bioorganic & Medicinal Chemistry Letters, Vol. 23, Issue 21 https://doi.org/10.1016/j.bmcl.2013.08.030	journal	November 2013
Lipophilic Efficiency as an Important Metric in Drug Design Johnson, Ted W.; Gallego, Rebecca A.; Edwards, Martin P. Journal of Medicinal Chemistry, Vol. 61, Issue 15 https://doi.org/10.1021/acs.jmedchem.8b00077	journal	March 2018
Allosteric Regulation of Mammalian Pantothenate Kinase Subramanian, Chitra; Yun, Mi-Kyung; Yao, Jiangwei Journal of Biological Chemistry, Vol. 291, Issue 42 https://doi.org/10.1074/jbc.M116.748061	journal	August 2016
Crystal Structures of Human Pantothenate Kinases: INSIGHTS INTO ALLOSTERIC REGULATION AND MUTATIONS LINKED TO A NEURODEGENERATION DISORDER Hong, Bum Soo; Senisterra, Guillermo; Rabeh, Wael M. Journal of Biological Chemistry, Vol. 282, Issue 38 https://doi.org/10.1074/jbc.M701915200	journal	July 2007
Kinetics of the reversible inhibition of enzyme-catalysed reactions by tight-binding inhibitors Morrison, J. F. Biochimica et Biophysica Acta (BBA) - Enzymology, Vol. 185, Issue 2 https://doi.org/10.1016/0005-2744(69)90420-3	journal	August 1969
[20] Processing of X-ray diffraction data collected in oscillation mode Otwinowski, Zbyszek; Minor, Wladek Macromolecular Crystallography Part A, 307-326 https://doi.org/10.1016/S0076-6879(97)76066-X	book	January 1997
Solving structures of protein complexes by molecular replacement with Phaser McCoy, Airlie J. Acta Crystallographica Section D Biological Crystallography, Vol. 63, Issue 1 https://doi.org/10.1107/S0907444906045975	journal	December 2006
Towards automated crystallographic structure refinement with phenix.refine Afonine, Pavel V.; Grosse-Kunstleve, Ralf W.; Echols, Nathaniel Acta Crystallographica Section D Biological Crystallography, Vol. 68, Issue 4 https://doi.org/10.1107/S0907444912001308	journal	March 2012
Features and development of Coot Emsley, P.; Lohkamp, B.; Scott, W. G. Acta Crystallographica Section D Biological Crystallography, Vol. 66, Issue 4 https://doi.org/10.1107/S0907444910007493	journal	March 2010
MolProbity : all-atom structure validation for macromolecular crystallography Chen, Vincent B.; Arendall, W. Bryan; Headd, Jeffrey J. Acta Crystallographica Section D Biological Crystallography, Vol. 66, Issue 1 https://doi.org/10.1107/S0907444909042073	journal	December 2009
Ureadepsipeptides as ClpP Activators Griffith, Elizabeth C.; Zhao, Ying; Singh, Aman P. ACS Infectious Diseases, Vol. 5, Issue 11 https://doi.org/10.1021/acsinfecdis.9b00245	journal	October 2019
Design, synthesis and anti-tuberculosis activity of 1-adamantyl-3-heteroaryl ureas with improved in vitro pharmacokinetic properties North, E. Jeffrey; Scherman, Michael S.; Bruhn, David F. Bioorganic & Medicinal Chemistry, Vol. 21, Issue 9 https://doi.org/10.1016/j.bmc.2013.02.028	journal	May 2013

Similar Records

Discovery of Potent Pantothenamide Inhibitors of Staphylococcus aureus Pantothenate Kinase through a Minimal SAR Study: Inhibition Is Due to Trapping of the Product

Journal Article · 2016 · ACS Infectious Diseases · OSTI ID:1330251

Hughes, Scott J.; Barnard, Leanne; Mottaghi, Katayoun; +8 more

Modulation of Pantothenate Kinase 3 Activity by Small Molecules that Interact with the Substrate/Allosteric Regulatory Domain

Journal Article · 2010 · Chem. Biol. · OSTI ID:1002737

Leonardi, Roberta; Zhang, Yong-Mei; Yun, Mi-Kyung; +8 more

Fragment-Based and Structure-Guided Discovery and Optimization of Rho Kinase Inhibitors

Journal Article · 2012 · J. Med. Chem. · OSTI ID:1038274

Li, Rongshi; Martin, Mathew P; Liu, Yan; +12 more

LipE guided discovery of isopropylphenyl pyridazines as pantothenate kinase modulators

Citation Formats

References (25)

Similar Records

Related Subjects