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Structural characterization of P1'-diversified urea-based inhibitors of glutamate carboxypeptidase II.

Pavlicek J, Ptacek J, Cerny J, Byun Y, Skultetyova L, Pomper MG, Lubkowski J, Barinka C
Bioorg Med Chem Lett 24 2340-5 (2014)
Related entries: 4oc0, 4oc1, 4oc2, 4oc4, 4oc5

Cited: 7 times
EuropePMC logo PMID: 24731280

Abstract

Urea-based inhibitors of human glutamate carboxypeptidase II (GCPII) have advanced into clinical trials for imaging metastatic prostate cancer. In parallel efforts, agents with increased lipophilicity have been designed and evaluated for targeting GCPII residing within the neuraxis. Here we report the structural and computational characterization of six complexes between GCPII and P1'-diversified urea-based inhibitors that have the C-terminal glutamate replaced by more hydrophobic moieties. The X-ray structures are complemented by quantum mechanics calculations that provide a quantitative insight into the GCPII/inhibitor interactions. These data can be used for the rational design of novel glutamate-free GCPII inhibitors with tailored physicochemical properties.

Articles - 4oc3 mentioned but not cited (1)

  1. Structural characterization of P1'-diversified urea-based inhibitors of glutamate carboxypeptidase II. Pavlicek J, Ptacek J, Cerny J, Byun Y, Skultetyova L, Pomper MG, Lubkowski J, Barinka C. Bioorg. Med. Chem. Lett. 24 2340-2345 (2014)


Reviews citing this publication (1)

  1. Enhanced semiempirical QM methods for biomolecular interactions. Yilmazer ND, Korth M. Comput Struct Biotechnol J 13 169-175 (2015)

Articles citing this publication (5)

  1. Prostate-specific membrane antigen targeted protein contrast agents for molecular imaging of prostate cancer by MRI. Pu F, Salarian M, Xue S, Qiao J, Feng J, Tan S, Patel A, Li X, Mamouni K, Hekmatyar K, Zou J, Wu D, Yang JJ. Nanoscale 8 12668-12682 (2016)
  2. Design of composite inhibitors targeting glutamate carboxypeptidase II: the importance of effector functionalities. Novakova Z, Cerny J, Choy CJ, Nedrow JR, Choi JK, Lubkowski J, Berkman CE, Barinka C. FEBS J. 283 130-143 (2016)
  3. The Small Molecule Hyperphyllin Enhances Leaf Formation Rate and Mimics Shoot Meristem Integrity Defects Associated with AMP1 Deficiency. Poretska O, Yang S, Pitorre D, Rozhon W, Zwerger K, Uribe MC, May S, McCourt P, Poppenberger B, Sieberer T. Plant Physiol. 171 1277-1290 (2016)
  4. 2-Aminoadipic Acid-C(O)-Glutamate Based Prostate-Specific Membrane Antigen Ligands for Potential Use as Theranostics. Nakajima R, Nováková Z, Tueckmantel W, Motlová L, Bařinka C, Kozikowski AP. ACS Med Chem Lett 9 1099-1104 (2018)
  5. Interactions of Urea-Based Inhibitors with Prostate-Specific Membrane Antigen for Boron Neutron Capture Therapy. Hu Q, Padron K, Hara D, Shi J, Pollack A, Prabhakar R, Tao W. ACS Omega 6 33354-33369 (2021)


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