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Kinesin spindle protein (KSP) inhibitors. Part 8: Design and synthesis of 1,4-diaryl-4,5-dihydropyrazoles as potent inhibitors of the mitotic kinesin KSP.

Roecker AJ, Coleman PJ, Mercer SP, Schreier JD, Buser CA, Walsh ES, Hamilton K, Lobell RB, Tao W, Diehl RE, South VJ, Davide JP, Kohl NE, Yan Y, Kuo LC, Li C, Fernandez-Metzler C, Mahan EA, Prueksaritanont T, Hartman GD
Bioorg Med Chem Lett 17 5677-82 (2007)
Cited: 19 times
EuropePMC logo PMID: 17766111

Abstract

Inspired by previous efforts in the pyrazolobenzoxazine class of KSP inhibitors, the design and synthesis of 1,4-diaryl-4,5-dihydropyrazole inhibitors of KSP are described. Crystallographic evidence of binding mode and in vivo potency data is also highlighted.

Articles - 2q2y mentioned but not cited (3)

  1. Design, synthesis, and biological evaluation of an allosteric inhibitor of HSET that targets cancer cells with supernumerary centrosomes. Watts CA, Richards FM, Bender A, Bond PJ, Korb O, Kern O, Riddick M, Owen P, Myers RM, Raff J, Gergely F, Jodrell DI, Ley SV. Chem. Biol. 20 1399-1410 (2013)
  2. Rosetta:MSF: a modular framework for multi-state computational protein design. Löffler P, Schmitz S, Hupfeld E, Sterner R, Merkl R. PLoS Comput Biol 13 e1005600 (2017)
  3. Rosetta:MSF:NN: Boosting performance of multi-state computational protein design with a neural network. Nazet J, Lang E, Merkl R. PLoS One 16 e0256691 (2021)


Reviews citing this publication (4)

  1. Kinesin motor proteins as targets for cancer therapy. Huszar D, Theoclitou ME, Skolnik J, Herbst R. Cancer Metastasis Rev. 28 197-208 (2009)
  2. Allosteric modulation of kinases and GPCRs: design principles and structural diversity. Lewis JA, Lebois EP, Lindsley CW. Curr Opin Chem Biol 12 269-280 (2008)
  3. Advances in the discovery of kinesin spindle protein (Eg5) inhibitors as antitumor agents. El-Nassan HB. Eur J Med Chem 62 614-631 (2013)
  4. Recent advances in the therapeutic applications of pyrazolines. Shaaban MR, Mayhoub AS, Farag AM. Expert Opin Ther Pat 22 253-291 (2012)

Articles citing this publication (12)

  1. Druggability Assessment of Allosteric Proteins by Dynamics Simulations in the Presence of Probe Molecules. Bakan A, Nevins N, Lakdawala AS, Bahar I. J Chem Theory Comput 8 2435-2447 (2012)
  2. Synthesis and antimalarial evaluation of 1, 3, 5-trisubstituted pyrazolines. Acharya BN, Saraswat D, Tiwari M, Shrivastava AK, Ghorpade R, Bapna S, Kaushik MP. Eur J Med Chem 45 430-438 (2010)
  3. Structural dynamics of the microtubule binding and regulatory elements in the kinesin-like calmodulin binding protein. Vinogradova MV, Malanina GG, Reddy VS, Reddy AS, Fletterick RJ. J. Struct. Biol. 163 76-83 (2008)
  4. Loop 5-directed compounds inhibit chimeric kinesin-5 motors: implications for conserved allosteric mechanisms. Liu L, Parameswaran S, Liu J, Kim S, Wojcik EJ. J. Biol. Chem. 286 6201-6210 (2011)
  5. Synthesis, characterization, and evaluation of a novel inhibitor of WNT/β-catenin signaling pathway. Yan Z, Zhu Z, Wang J, Sun J, Chen Y, Yang G, Chen W, Deng Y. Mol. Cancer 12 116 (2013)
  6. Design, synthesis and evaluation of tetrahydroisoquinolines as new kinesin spindle protein inhibitors. Jiang C, You Q, Liu F, Wu W, Guo Q, Chern J, Yang L, Chen M. Chem. Pharm. Bull. 57 567-571 (2009)
  7. CPUYJ039, a newly synthesized benzimidazole-based compound, is proved to be a novel inducer of apoptosis in HCT116 cells with potent KSP inhibitory activity. Jiang C, Yang L, Wu WT, Guo QL, You QD. J. Pharm. Pharmacol. 63 1462-1469 (2011)
  8. Synthesis, biological evaluation and molecular docking studies of flavone and isoflavone derivatives as a novel class of KSP (kinesin spindle protein) inhibitors. Dong JJ, Li QS, Liu ZP, Wang SF, Zhao MY, Yang YH, Wang XM, Zhu HL. Eur J Med Chem 70 427-433 (2013)
  9. 3D-QSAR studies of dihydropyrazole and dihydropyrrole derivatives as inhibitors of human mitotic kinesin Eg5 based on molecular docking. Luo X, Shu M, Wang Y, Liu J, Yang W, Lin Z. Molecules 17 2015-2029 (2012)
  10. Identification of the binding site of an allosteric ligand using STD-NMR, docking, and CORCEMA-ST calculations. Zhang W, Li R, Shin R, Wang Y, Padmalayam I, Zhai L, Krishna NR. ChemMedChem 8 1629-1633 (2013)
  11. Ligand- and structure-based in silico studies to identify kinesin spindle protein (KSP) inhibitors as potential anticancer agents. Balakumar C, Ramesh M, Tham CL, Khathi SP, Kozielski F, Srinivasulu C, Hampannavar GA, Sayyad N, Soliman ME, Karpoormath R. J. Biomol. Struct. Dyn. 36 3687-3704 (2018)
  12. Dihydropyrazole and dihydropyrrole structures based design of Kif15 inhibitors as novel therapeutic agents for cancer. Sebastian J. Comput Biol Chem 68 164-174 (2017)


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