Yong Sok Lee

Summary

Affiliation: National Institutes of Health
Country: USA

Publications

  1. ncbi request reprint Hydrogen bonding interactions between aldose reductase complexed with NADP(H) and inhibitor tolrestat studied by molecular dynamics simulations and binding assay
    Yong S Lee
    Center for Molecular Modeling, Center for Information Technology, National Institutes of Health, Bethesda, MD 20892, USA
    Chem Biol Interact 143:307-16. 2003
  2. pmc Conformational structure and energetics of 2-methylphenyl(2'-methoxyphenyl)iodonium chloride: evidence for solution clusters
    Yong Sok Lee
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Department of Health and Human Services, Building 12A, Room 2049, Bethesda, MD 20892, USA
    Chemistry 16:10418-23. 2010
  3. ncbi request reprint Dynamics of proton transfer in bacteriorhodopsin
    Yong Sok Lee
    Center for Molecular Modeling, Center for Information Technology, National Institutes of Health, Bethesda, Maryland 20892, USA
    J Am Chem Soc 126:2225-30. 2004
  4. ncbi request reprint Quantum chemical calculations and mutational analysis suggest heat shock protein 90 catalyzes trans-cis isomerization of geldanamycin
    Yong Sok Lee
    Center for Molecular Modeling, Center for Information Technology, National Institutes of Health, Building 12A, Room 2049, Bethesda, Maryland 20892, USA
    Chem Biol 11:991-8. 2004
  5. doi request reprint Identification of the transition states in the inversion of 1,4-benzodiazepines with the ab initio replica path method
    Yong Sok Lee
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Building 12A, Room 2049, Bethesda, Maryland 20892, USA
    J Phys Chem A 112:1604-11. 2008
  6. pmc Probes for narcotic receptor mediated phenomena. 39. Enantiomeric N-substituted benzofuro[2,3-c]pyridin-6-ols: synthesis and topological relationship to oxide-bridged phenylmorphans
    Yi Zhang
    Department of Health and Human Services, Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, Bethesda, Maryland 20892 9415, USA
    J Med Chem 52:7570-9. 2009
  7. pmc Probes for narcotic receptor mediated phenomena. 44. Synthesis of an N-substituted 4-hydroxy-5-(3-hydroxyphenyl)morphan with high affinity and selective μ-antagonist activity
    Malliga R Iyer
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, Department of Health and Human Services, 5625 Fishers Lane, Room 4N03, Bethesda, MD 20892 9415, USA
    Eur J Med Chem 50:44-54. 2012
  8. pmc Probes for narcotic receptor mediated phenomena. 40. N-substituted cis-4a-ethyl-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-8-ols
    Malliga R Iyer
    Drug Design and Synthesis Section, Department of Health and Human Services, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, 5625 Fishers Lane, Room 4N03, Bethesda, MD 20892 9415, USA
    Bioorg Med Chem 18:91-9. 2010
  9. pmc Z and E rotamers of N-formyl-1-bromo-4-hydroxy-3-methoxymorphinan-6-one and their interconversion as studied by 1H/13C NMR spectroscopy and quantum chemical calculations
    Agnieszka Sulima
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, Bethesda, MD, USA
    Magn Reson Chem 51:82-8. 2013
  10. pmc Synthesis and pharmacological effects of the enantiomers of the N-phenethyl analogues of the ortho and para e- and f-oxide-bridged phenylmorphans
    Josef Zezula
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse, National Institutes of Health, MD 20852, USA
    Org Biomol Chem 6:2868-83. 2008

Collaborators

Detail Information

Publications18

  1. ncbi request reprint Hydrogen bonding interactions between aldose reductase complexed with NADP(H) and inhibitor tolrestat studied by molecular dynamics simulations and binding assay
    Yong S Lee
    Center for Molecular Modeling, Center for Information Technology, National Institutes of Health, Bethesda, MD 20892, USA
    Chem Biol Interact 143:307-16. 2003
    ..The residue that gives rise to the pH-dependent binding of tolrestat to ALR2-NADP(+) and ALR2-NADPH has been identified as Tyr48 and His110, respectively...
  2. pmc Conformational structure and energetics of 2-methylphenyl(2'-methoxyphenyl)iodonium chloride: evidence for solution clusters
    Yong Sok Lee
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Department of Health and Human Services, Building 12A, Room 2049, Bethesda, MD 20892, USA
    Chemistry 16:10418-23. 2010
    ....
  3. ncbi request reprint Dynamics of proton transfer in bacteriorhodopsin
    Yong Sok Lee
    Center for Molecular Modeling, Center for Information Technology, National Institutes of Health, Bethesda, Maryland 20892, USA
    J Am Chem Soc 126:2225-30. 2004
    ..Dynamic transfer of the proton from asp96 to the nearest water initiates the organization of a strongly bonded water chain conducive to the transfer of the proton to the Schiff base nitrogen...
  4. ncbi request reprint Quantum chemical calculations and mutational analysis suggest heat shock protein 90 catalyzes trans-cis isomerization of geldanamycin
    Yong Sok Lee
    Center for Molecular Modeling, Center for Information Technology, National Institutes of Health, Building 12A, Room 2049, Bethesda, Maryland 20892, USA
    Chem Biol 11:991-8. 2004
    ..The added requirement of isomerization prior to tight binding may explain the enhanced binding affinity of GA for HSP90 in a cell extract versus in a purified form...
  5. doi request reprint Identification of the transition states in the inversion of 1,4-benzodiazepines with the ab initio replica path method
    Yong Sok Lee
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes of Health, Building 12A, Room 2049, Bethesda, Maryland 20892, USA
    J Phys Chem A 112:1604-11. 2008
    ..These results show the advantages of the replica path method for locating the TSs as well as for constructing the reaction paths for the inversion of 1,4-benzodiazepines...
  6. pmc Probes for narcotic receptor mediated phenomena. 39. Enantiomeric N-substituted benzofuro[2,3-c]pyridin-6-ols: synthesis and topological relationship to oxide-bridged phenylmorphans
    Yi Zhang
    Department of Health and Human Services, Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, Bethesda, Maryland 20892 9415, USA
    J Med Chem 52:7570-9. 2009
    ..Structural features of the conformers of N-substituted benzofuro[2,3-c]pyridin-6-ols were compared to provide the rationale for their binding affinity...
  7. pmc Probes for narcotic receptor mediated phenomena. 44. Synthesis of an N-substituted 4-hydroxy-5-(3-hydroxyphenyl)morphan with high affinity and selective μ-antagonist activity
    Malliga R Iyer
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, Department of Health and Human Services, 5625 Fishers Lane, Room 4N03, Bethesda, MD 20892 9415, USA
    Eur J Med Chem 50:44-54. 2012
    ..The modest change in spatial position of the hydroxyl moiety, and not the N-substituent, induced the change from potent agonist to an antagonist of moderate potency...
  8. pmc Probes for narcotic receptor mediated phenomena. 40. N-substituted cis-4a-ethyl-1,2,3,4,4a,9a-hexahydrobenzofuro[2,3-c]pyridin-8-ols
    Malliga R Iyer
    Drug Design and Synthesis Section, Department of Health and Human Services, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, 5625 Fishers Lane, Room 4N03, Bethesda, MD 20892 9415, USA
    Bioorg Med Chem 18:91-9. 2010
    ..The N-para-fluorophenethyl derivative had the highest mu-opioid receptor affinity of the examined compounds (K(i)=0.35 microM)...
  9. pmc Z and E rotamers of N-formyl-1-bromo-4-hydroxy-3-methoxymorphinan-6-one and their interconversion as studied by 1H/13C NMR spectroscopy and quantum chemical calculations
    Agnieszka Sulima
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse and the National Institute on Alcohol Abuse and Alcoholism, National Institutes of Health, Bethesda, MD, USA
    Magn Reson Chem 51:82-8. 2013
    ..Detailed geometry of the ground state and the transition states of both rotamers are given and discussed...
  10. pmc Synthesis and pharmacological effects of the enantiomers of the N-phenethyl analogues of the ortho and para e- and f-oxide-bridged phenylmorphans
    Josef Zezula
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse, National Institutes of Health, MD 20852, USA
    Org Biomol Chem 6:2868-83. 2008
    ....
  11. pmc Probes for narcotic receptor mediated phenomena. 41. Unusual inverse μ-agonists and potent μ-opioid antagonists by modification of the N-substituent in enantiomeric 5-(3-hydroxyphenyl)morphans
    Kejun Cheng
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse, National Institutes of Health, Department of Health and Human Services, 5625 Fishers Lane, Room 4N03, Bethesda, Maryland 20892 9415, United States
    J Med Chem 54:957-69. 2011
    ..By comparison of the geometry-optimized structures of the newly synthesized compounds, an attempt was made to rationalize their μ-opioid receptor affinity in terms of the spatial position of N-substituents...
  12. pmc Effects of electric fields on proton transport through water chains
    Sergio A Hassan
    Center for Molecular Modeling, DCB CIT, National Institutes of Health, U S DHHS, Bethesda, Maryland 20892, USA
    J Chem Phys 124:204510. 2006
    ..The implications of these observations on PT in biomolecular systems and its control by external perturbing fields are discussed...
  13. pmc Fast and high-yield microreactor syntheses of ortho-substituted [(18)F]fluoroarenes from reactions of [(18)F]fluoride ion with diaryliodonium salts
    Joong Hyun Chun
    PET Radiopharmaceutical Sciences Section, Molecular Imaging Branch, National Institute of Mental Health, Rm B3 C346A, Building 10, 10 Center Drive, Bethesda, Maryland 20892 1003, USA
    J Org Chem 75:3332-8. 2010
    ..These results will aid in the design of diaryliodonium salt precursors to (18)F-labeled tracers for molecular imaging...
  14. pmc Probes for narcotic receptor mediated phenomena. 37. Synthesis and opioid binding affinity of the final pair of oxide-bridged phenylmorphans, the ortho- and para-b-isomers and their N-phenethyl analogues, and the synthesis of the N-phenethyl analogues of
    Muneaki Kurimura
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse, National Institutes of Health, Department of Health and Human Services, 5625 Fishers Lane, Room 4N03, Bethesda, Maryland 20892 9415, USA
    J Med Chem 51:7866-81. 2008
    ....
  15. pmc Solution structures of the prototypical 18 kDa translocator protein ligand, PK 11195, elucidated with (1)H/(13)C NMR spectroscopy and quantum chemistry
    Yong Sok Lee
    Center for Molecular Modeling, Division of Computational Bioscience, Center for Information Technology, National Institutes ofHealth, Building 12A, Room 2049, Bethesda, Maryland 20892, United States
    ACS Chem Neurosci 3:325-35. 2012
    ..4 kcal/mol. These detailed structural findings will aid future TSPO ligand design and support the notion that TSPO prefers to bind ligands as amide E-rotamers...
  16. pmc Investigation of Zr(IV) and 89Zr(IV) complexation with hydroxamates: progress towards designing a better chelator than desferrioxamine B for immuno-PET imaging
    François Guérard
    Radioimmune and Inorganic Chemistry Section, Radiation Oncology Branch, NCI, NIH, Bethesda, Maryland 20892, USA
    Chem Commun (Camb) 49:1002-4. 2013
    ..Stability constants obtained by potentiometry were in accordance with the tendency observed when radiolabeling with (89)Zr...
  17. ncbi request reprint Probes for narcotic receptor mediated phenomena. 34. Synthesis and structure-activity relationships of a potent mu-agonist delta-antagonist and an exceedingly potent antinociceptive in the enantiomeric C9-substituted 5-(3-hydroxyphenyl)-N-phenylethylmorph
    Anne Cécile Hiebel
    Drug Design and Synthesis Section, Chemical Biology Research Branch, National Institute on Drug Abuse, National Institutes of Health, DHHS, Bethesda, MD 20892, USA
    J Med Chem 50:3765-76. 2007
    ....
  18. ncbi request reprint Cancer: the rules of attraction
    Len Neckers
    Nature 425:357-9. 2003