QSAR studies on imidazopyrazine derivatives as Aurora A kinase inhibitors

References

• Fu , J , Bian , M , Jiang , Q and Zhang , C . 2007 . Roles of Aurora kinases in mitosis and tumorigenesis . Mol. Cancer. Res. , 5 : 1 – 10 .
   PubMed Web of Science ®Google Scholar
• Meraldi , P , Honda , R and Nigg , EA . 2004 . Aurora kinases link chromosome segregation and cell division to cancer susceptibility . Curr. Opin. Genet. Dev. , 14 : 29 – 36 .
   PubMed Web of Science ®Google Scholar
• Katayama , H and Sen , S . 2010 . Aurora kinase inhibitors as anticancer molecules . Biochim. Biophys. Acta , 1799 : 829 – 839 .
   PubMed Web of Science ®Google Scholar
• Carmena , M and Earnshaw , WC . 2003 . The cellular geography of Aurora kinases . Nat. Rev. Mol. Cell. Biol , 4 : 842 – 854 .
   PubMed Web of Science ®Google Scholar
• Carmena , M , Ruchaud , S and Earnshaw , WC . 2009 . Making the Auroras glow: Regulation of Aurora A and B kinase function by interacting proteins . Curr. Opin. Cell. Biol , 21 : 796 – 805 .
   PubMed Web of Science ®Google Scholar
• Vader , G and Lens , SM . 2008 . The Aurora kinase family in cell division and cancer . Biochim. Biophys. Acta , 1786 : 60 – 72 .
   PubMed Web of Science ®Google Scholar
• Mountzios , G , Terpos , E and Dimopoulos , MA . 2008 . Aurora kinases as targets for cancer therapy . Cancer. Treat. Rev , 34 : 175 – 182 .
   PubMed Web of Science ®Google Scholar
• Kollareddy , M , Dzubak , P , Zheleva , D and Hajduch , M . 2008 . Aurora kinases: Structure, functions and their association with cancer . Biomed. Pap. Med. Fac. Univ. Palacky. Olomouc. Czech. Repub. , 152 : 27 – 33 .
   PubMed Web of Science ®Google Scholar
• Boss , DS , Beijnen , JH and Schellens , JH . 2009 . Clinical experience with aurora kinase inhibitors: A review . Oncologist , 14 : 780 – 793 .
   PubMed Web of Science ®Google Scholar
• Belanger , DB , Curran , PJ , Hruza , A , Voigt , J , Meng , Z , Mandal , AK , Siddiqui , MA , Basso , AD and Gray , K . 2010 . Discovery of imidazo [1,2-a] pyrazine-based Aurora kinase inhibitors . Bioorg. Med. Chem. Lett. , 20 : 5170 – 5174 .
   Web of Science ®Google Scholar
• Meng , Z , Kulkarni , BA , Kerekes , AD , Mandal , AK , Esposite , SJ , Belanger , DB , Reddy , PA , Basso , AD , Tevar , S , Gray , K , Jones , J , Smith , EB , Doll , RJ and Siddiqui , MA . 2010 . Bioisosteric approach to the discovery of imidazo [1,2-a] pyrazines as potent Aurora kinase inhibitors . Bioorg. Med. Chem. Lett. , 21 : 592 – 598 .
   Web of Science ®Google Scholar
• Deng , XQ , Wang , HY , Zhao , YL , Xiang , ML , Jiang , PD , Cao , ZX , Zheng , YZ , Luo , SD , Yu , LT , Wei , YQ and Yang , SY . 2008 . Pharmacophore modelling and virtual screening for identification of new Aurora-A kinase inhibitors . Chem. Biol. Drug. Des. , 71 : 533 – 539 .
   PubMed Web of Science ®Google Scholar
• Morshed , MN , Cho , YS , Seo , SH , Han , KC , Yang , EG and Pae , AN . 2010 . Computational approach to the identification of novel Aurora-A inhibitors, . Bioorg. Med. Chem. , 19 : 907 – 916 .
   Web of Science ®Google Scholar
• Jones , G , Willett , P , Glen , RC , Leach , AR and Taylor , R . 1997 . Development and validation of a genetic algorithm for flexible docking . J. Mol. Biol. , 267 : 727 – 748 .
   PubMed Web of Science ®Google Scholar
• Ai , Y , Wang , ST , Sun , PH and Song , FJ . 2011 . Combined 3D-QSAR modeling and molecular docking studies on pyrrole-indolin-2-ones as Aurora A kinase inhibitors . Int. J. Mol. Sci. , 12 : 1605 – 1624 .
   PubMed Web of Science ®Google Scholar
• Gohlke , H , Hendlich , M and Klebe , G . 2000 . Knowledge-based scoring function to predict protein–ligand interactions . J. Mol. Biol. , 295 : 337 – 356 .
   PubMed Web of Science ®Google Scholar
• Telvekar , VN , Kundaikar , HS , Patel , KN and Chaudhari , HK . 2008 . 3-D QSAR and molecular docking studies on aryl benzofuran-2-yl ketoxime derivatives as Candida albicans N-myristoyl transferase inhibitors . QSAR Comb. Sci. , 27 : 1193 – 1203 .
   Google Scholar
• Lan , P , Chen , WN and Chen , WM . 2010 . Molecular modeling studies on imidazo[4,5-b]pyridine derivatives as Aurora A kinase inhibitors using 3D-QSAR and docking approaches . Eur. J. Med. Chem. , 46 : 77 – 94 .
   Web of Science ®Google Scholar
• Lan , P , Chen , WN , Sun , PH and Chen , WM . 2010 . 3D-QSAR and molecular docking studies of azaindole derivatives as Aurora B kinase inhibitors . J. Mol. Model. , 17 : 1191 – 1205 .
   Web of Science ®Google Scholar
• Neaz , M , Muddassar , M , Pasha , F and Cho , SJ . 2010 . Structural studies of B-type Aurora kinase inhibitors using computational methods . Acta. Pharmacol. Sin. , 31 : 244 – 258 .
   Web of Science ®Google Scholar
• Talele , TT and McLaughlin , ML . 2008 . Molecular docking/dynamics studies of Aurora A kinase inhibitors . J. Mol. Graph. Model. , 26 : 1213 – 1222 .
   PubMed Web of Science ®Google Scholar
• Verdonk , ML , Cole , JC , Hartshorn , MJ , Murray , CW and Taylor , RD . 2003 . Improved protein–ligand docking using GOLD . Proteins , 52 : 609 – 623 .
   PubMed Web of Science ®Google Scholar
• Vulpetti , A and Bosotti , R . 2004 . Sequence and structural analysis of kinase ATP pocket residues . Farmaco , 59 : 759 – 765 .
   PubMedGoogle Scholar
• Yan , A , Wang , L , Xu , S and Xu , J . 2010 . Aurora-A kinase inhibitor scaffolds and binding modes . Drug. Discov. Today , 16 : 260 – 269 .
   Web of Science ®Google Scholar
• Sharp , KA and Honig , B . 1990 . Electrostatic interactions in macromolecules: Theory and applications . Annu. Rev. Biophys. Biophys. Chem. , 19 : 301 – 332 .
   PubMedGoogle Scholar
• Rocchia , W , Sridharan , S , Nicholls , A , Alexov , E , Chiabrera , A and Honig , B . 2002 . Rapid grid-based construction of the molecular surface and the use of induced surface charge to calculate reaction field energies: Applications to the molecular systems and geometric objects . J. Comput. Chem. , 23 : 128 – 137 .
   PubMed Web of Science ®Google Scholar
• Vieth , M , Hirst , JD and Brooks 3rd , CL . 1998 . Do active site conformations of small ligands correspond to low free-energy solution structures? . J. Comput. Aided Mol. Des. , 12 : 563 – 572 .
   PubMed Web of Science ®Google Scholar
• Bostrom , J . 2001 . Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools . J. Comput. Aided Mol. Des. , 15 : 1137 – 1152 .
   PubMed Web of Science ®Google Scholar
• Yankeelov , JA Jr and Koshland , DE Jr . 1965 . Evidence for conformation changes induced by substrates of phosphoglucomutase . J. Biol. Chem. , 240 : 1593 – 1602 .
   PubMed Web of Science ®Google Scholar
• Kirchmair , J , Laggner , C , Wolber , G and Langer , T . 2005 . Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms . J. Chem. Inf. Model. , 45 : 422 – 430 .
   PubMed Web of Science ®Google Scholar
• Tawari , NR , Bag , S and Degani , MS . 2008 . Pharmacophore mapping of a series of pyrrolopyrimidines, indolopyrimidines and their congeners as multidrug-resistance-associated protein (MRP1) modulators . J. Mol. Model. , 14 : 911 – 921 .
   PubMed Web of Science ®Google Scholar