Pharmacophore identification of PAK4 inhibitors

Molecular Simulation

Volumn 36, Issue 1, 2010, Pages 53-57

  Wang, Jian ^a   Yan, Maocai ^b   Zhao, Dongmei ^a   Sha, Yu ^a   Li, Feng ^c   Cheng, Maosheng ^a  

^a SHENYANG PHARMACEUTICAL UNIVERSITY   (China)

^b BURNHAM INSTITUTE   (United States)

^c CHINA MEDICAL UNIVERSITY   (China)

Author keywords

Drug discovery; Kinase inhibitor; Molecular docking; P21 activated kinase 4; Pharmacophore model

Indexed keywords

DRUG DISCOVERY; KINASE INHIBITORS; MOLECULAR DOCKING; P-21 ACTIVATED KINASE; PHARMACOPHORE MODELS;

AMINO ACIDS; CRYSTAL STRUCTURE; DOCKING; MOLECULAR MODELING; PHOSPHATASES;

PHARMACODYNAMICS;

EID: 74549215682     PISSN: 08927022     EISSN: 10290435     Source Type: Journal    
DOI: 10.1080/08927020903096098     Document Type: Article

References (12)

1. R. Kumar, A.E. Gururaj, and C.J. Barnes, p21-activated kinases in cancer, Nat. Rev. Cancer 6 (2006), pp. 459-471.
2. J. Eswaran, M. Soundararajan, and R. Kumar, UnPAKing the class differences among p21-activated kinases, Trends Biochem. Sci. 33 (2008), pp. 394-403.
3. J. Eswaran, M. Soundararajan, and S. Knapp, Targeting group II PAKs in cancer and metastasis, Cancer Metastasis Rev. 28 (2009), pp. 209-217.
4. Z.M. Jaffer and J. Chernoff, p21-activated kinases: three more join the Pak, Int. J. Biochem. Cell Biol. 34 (2002), pp. 713-717.
5. Y. Liu, H. Xiao, and Y. Tian, The pak4 protein kinase plays a key role in cell survival and tumorigenesis in athymic mice, Mol. Cancer Res. 6 (2008), pp. 1215-1224.
6. J. Eswaran, W.H. Lee, and J.E. Debreczeni, Crystal structures of the p21-activated kinases PAK4, PAK5, and PAK6 reveal catalytic domain plasticity of active group II PAKs, Structure 15 (2007), pp. 201-213.
7. L.M. Porchia, M. Guerra, and Y.C.Wang, 2-amino-N-{4-[5-(2-phenanthrenyl)- 3-(trifluoromethyl)-1H-pyrazol-1-yl]-phenyl} acetamide (OSU-03012), a celecoxib derivative, directly targets p21-activated kinase, Mol. Pharmacol. 72 (2007), pp. 1124-1131.
8. Accelrys Inc. 10188 Telesis Court, Suite 100 San Diego, CA 92121, USA, 2008.
9. G. Wolber and T. Langer, LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters, J. Chem. Inf. Model. 45 (2005), pp. 160-169.
10. OpenEye Scientific Software, Inc. Santa Fe, NM, USA, 2005.
11. J. Bostrom, J.R. Greenwood, and J. Gottfries, Assessing the performance of OMEGA with respect to retrieving bioactive conformations, J. Mol. Graph. Model. 21 (2003), pp. 449-462.
12. J. Kirchmair, P. Markt, and S. Distinto, Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection-What can we learn from earlier mistakes?, J. Comput. Aid. Mol. Des. 22 (2008), pp. 213-228.