Now showing items 1-6 of 6

    • Comparative Binding Energy (COMBINE) Analysis for Understanding the Binding Determinants of Type II Dehydroquinase Inhibitors 

      Peón López, Antonio; Coderch, Claire; Gago, Federico; González Bello, Concepción (Wiley, 2013-04-26)
      Herein we report comparative binding energy (COMBINE) analyses to derive quantitative structure–activity relationship (QSAR) models that help rationalize the determinants of binding affinity for inhibitors of type II ...
    • Insights into substrate binding and catalysis in bacterial type I dehydroquinase 

      Maneiro Rey, María; Peón López, Antonio; Lence Quintana, Emilio José; Otero Casas, José Manuel; Raaij, Mark J. van; Thompson, Paul; Hawkins, Alastair R.; González Bello, Concepción (Portland Press, 2014-09-15)
      Structural, biochemical and computational studies to study substrate binding and the role of the conserved residues of the DHQ1 (type I dehydroquinase) enzyme active site are reported in the present paper. The crystal ...
    • Mechanistic Basis of the Inhibition of Type II Dehydroquinase by (2S)- and (2R)-2-Benzyl-3-dehydroquinic Acids 

      Lence Quintana, Emilio José; Tizón, Lorena; Otero Casas, José Manuel; Peón López, Antonio; Prazeres, Verónica F. V.; Llamas Saiz, Antonio Luis; Fox, Gavin V.; Raaij, Mark J. van; Lamb, Heather; Hawkins, Alastair R.; González Bello, Concepción (American Chemical Society, 2013)
      The structural changes caused by the substitution of the aromatic moiety in (2S)-2-benzyl-3-dehydroquinic acids and its epimers in C2 by electron-withdrawing or electron-donating groups in type II dehydroquinase enzyme ...
    • Mechanistic insight into the reaction catalysed by bacterial type II dehydroquinases 

      Coderch, Claire; Lence Quintana, Emilio José; Peón López, Antonio; Lamb, Heather; Hawkins, Alastair R.; Gago, Federico; González Bello, Concepción (Portland Press, 2014-03-15)
      DHQ2 (type II dehydroquinase), which is an essential enzyme in Helicobacter pylori and Mycobacterium tuberculosis and does not have any counterpart in humans, is recognized to be an attractive target for the development ...
    • Reducing the Flexibility of Type II Dehydroquinase for Inhibition: A Fragment‐Based Approach and Molecular Dynamics Study 

      Peón López, Antonio; Robles, Adrián; Blanco Rodríguez, Beatriz; Convertino, Marino; Thompson, Paul; Hawkins, Alastair R.; Caflisch, Amedeo; González Bello, Concepción (Wiley, 2017-09-19)
      A multidisciplinary approach was used to identify and optimize a quinazolinedione‐based ligand that would decrease the flexibility of the substrate‐covering loop (catalytic loop) of the type II dehydroquinase from Helicobacter ...
    • Synthesis of 3-alkyl enol mimics inhibitors of type II dehydroquinase: factors influencing their inhibition potency 

      Blanco Rodríguez, Beatriz; Sedes, Antía; Peón López, Antonio; Lamb, Heather; Hawkins, Alastair R.; Castedo Expósito, José Luis; González Bello, Concepción (Royal Society of Chemistry, 2012-03-05)
      Several 3-alkylaryl mimics of the enol intermediate in the reaction catalyzed by type II dehydroquinase were synthesized to investigate the effect on the inhibition potency of replacing the oxygen atom in the side chain ...





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