메뉴 건너뛰기




Volumn 24, Issue 3, 2013, Pages 215-234

Exploring novel KDR inhibitors based on pharmaco-informatics methodology

Author keywords

3D QSAR; docking; MD simulation; pharmacophore; virtual screening

Indexed keywords

COMPUTATIONAL CHEMISTRY; DIAGNOSIS; ENDOTHELIAL CELLS; METABOLISM; MOLECULAR GRAPHICS; PHARMACODYNAMICS; UREA;

EID: 84875224352     PISSN: 1062936X     EISSN: 1029046X     Source Type: Journal    
DOI: 10.1080/1062936X.2013.765912     Document Type: Article
Times cited : (20)

References (65)
  • 1
    • 0034979273 scopus 로고    scopus 로고
    • Role of vascular endothelial growth factor in regulation of physiological angiogenesis
    • Ferrara, N. 2001. Role of vascular endothelial growth factor in regulation of physiological angiogenesis. Am. J. Physiol. Cell Physiol., 280: C1358-C1366.
    • (2001) Am. J. Physiol. Cell Physiol. , vol.280
    • Ferrara, N.1
  • 2
    • 0038037735 scopus 로고    scopus 로고
    • Regulation of angiogenesis by hypoxia: Role of the HIF system
    • Pugh, C.W. and Ratcliffe, P.J. 2003. Regulation of angiogenesis by hypoxia: Role of the HIF system. Nature Med., 9: 677-684.
    • (2003) Nature Med. , vol.9 , pp. 677-684
    • Pugh, C.W.1    Ratcliffe, P.J.2
  • 3
    • 0032881898 scopus 로고    scopus 로고
    • Role of vascular endothelial growth factor in the regulation of angiogenesis
    • Ferrara, N. 1999. Role of vascular endothelial growth factor in the regulation of angiogenesis. Kidney Intern., 56: 794-814.
    • (1999) Kidney Intern. , vol.56 , pp. 794-814
    • Ferrara, N.1
  • 4
    • 0034648765 scopus 로고    scopus 로고
    • Angiogenesis in cancer and other diseases
    • Carmeliet, P. and Jain, R.K. 2000. Angiogenesis in cancer and other diseases. Nature, 407: 249-257.
    • (2000) Nature , vol.407 , pp. 249-257
    • Carmeliet, P.1    Jain, R.K.2
  • 5
    • 15544391142 scopus 로고    scopus 로고
    • Angiogenesis of breast cancer
    • Schneider, B.P. and Miller, K.D. 2005. Angiogenesis of breast cancer. J. Clin. Oncol., 23: 1782-1790.
    • (2005) J. Clin. Oncol. , vol.23 , pp. 1782-1790
    • Schneider, B.P.1    Miller, K.D.2
  • 6
    • 25444522479 scopus 로고    scopus 로고
    • Role of angiogenesis in cardiovascular disease: A critical appraisal
    • Khurana, R., Simons, M., Martin, J.F. and Zachary, I.C. 2005. Role of angiogenesis in cardiovascular disease: A critical appraisal. Circulation, 112: 1813-1824.
    • (2005) Circulation , vol.112 , pp. 1813-1824
    • Khurana, R.1    Simons, M.2    Martin, J.F.3    Zachary, I.C.4
  • 7
    • 33947414087 scopus 로고    scopus 로고
    • Sinusoidal remodeling and angiogenesis: A new function for the liver-specific pericyte?
    • Lee, J.S., Semela, D., Iredale, J. and Shah, V.H. 2007. Sinusoidal remodeling and angiogenesis: A new function for the liver-specific pericyte?. Hepatology, 45: 817-825.
    • (2007) Hepatology , vol.45 , pp. 817-825
    • Lee, J.S.1    Semela, D.2    Iredale, J.3    Shah, V.H.4
  • 8
    • 0347987947 scopus 로고    scopus 로고
    • Angiogenesis in multiple sclerosis: is it good, bad or an epiphenomenon?
    • Kirka, S., Frank, J.A. and Karlik, S. 2004. Angiogenesis in multiple sclerosis: is it good, bad or an epiphenomenon?. J. Neurol. Sci., 217: 125-130.
    • (2004) J. Neurol. Sci. , vol.217 , pp. 125-130
    • Kirka, S.1    Frank, J.A.2    Karlik, S.3
  • 10
    • 0031725440 scopus 로고    scopus 로고
    • Angiogenesis in rheumatoid arthritis: implications for future therapeutic strategies
    • Paleolog, E.M. and Fava, R.A. 1998. Angiogenesis in rheumatoid arthritis: implications for future therapeutic strategies. Springer Semin. Immunopathol., 20: 73-94.
    • (1998) Springer Semin. Immunopathol. , vol.20 , pp. 73-94
    • Paleolog, E.M.1    Fava, R.A.2
  • 12
    • 27944473690 scopus 로고    scopus 로고
    • VEGF as a key mediator of angiogenesis in cancer
    • Carmeliet, P. 2005. VEGF as a key mediator of angiogenesis in cancer. Oncology, 69: 4-10.
    • (2005) Oncology , vol.69 , pp. 4-10
    • Carmeliet, P.1
  • 14
    • 0030026897 scopus 로고    scopus 로고
    • A novel vascular endothelial growth factor, VEGF-C, is a ligand for the Flt4 (VEGFR-3) and KDR (VEGFR-2) receptor tyrosine kinases
    • Joukov, V., Pajusola, K., Kaipainen, A., Chilov, D., Lahtinen, I., Kukk, E., Saksela, O., Kalkkinen, N. and Alitalo, K. 1996. A novel vascular endothelial growth factor, VEGF-C, is a ligand for the Flt4 (VEGFR-3) and KDR (VEGFR-2) receptor tyrosine kinases. EMBO J., 15: 290-298.
    • (1996) EMBO J. , vol.15 , pp. 290-298
    • Joukov, V.1    Pajusola, K.2    Kaipainen, A.3    Chilov, D.4    Lahtinen, I.5    Kukk, E.6    Saksela, O.7    Kalkkinen, N.8    Alitalo, K.9
  • 15
    • 0037531794 scopus 로고    scopus 로고
    • The angiogenic switch for vascular endothelial growth factor (VEGF)-A, VEGF-B, VEGF-C, and VEGF-D in the adenoma-carcinoma sequence during colorectal cancer progression
    • Hanrahan, V., Currie, M.J., Gunningham, S.P., Morrin, H.R., Scott, P.A., Robinson, B.A. and Fox, S.B. 2003. The angiogenic switch for vascular endothelial growth factor (VEGF)-A, VEGF-B, VEGF-C, and VEGF-D in the adenoma-carcinoma sequence during colorectal cancer progression. J. Pathol., 200: 183-194.
    • (2003) J. Pathol. , vol.200 , pp. 183-194
    • Hanrahan, V.1    Currie, M.J.2    Gunningham, S.P.3    Morrin, H.R.4    Scott, P.A.5    Robinson, B.A.6    Fox, S.B.7
  • 17
    • 47949089077 scopus 로고    scopus 로고
    • VEGF-targeted therapy: mechanisms of anti-tumour activity
    • Ellis, L.M. and Hicklin, D.J. 2008. VEGF-targeted therapy: mechanisms of anti-tumour activity. Nature Rev., 8: 579-591.
    • (2008) Nature Rev. , vol.8 , pp. 579-591
    • Ellis, L.M.1    Hicklin, D.J.2
  • 18
    • 0033525530 scopus 로고    scopus 로고
    • Vascular endothelial growth factor receptor KDR tyrosine kinase activity is increased by autophosphorylation of two activation loop tyrosine residues
    • Kendall, R.L., Rutledge, R.Z., Mao, X., Tebben, A.J., Hungate, R.W. and Thomas, K.A. 1999. Vascular endothelial growth factor receptor KDR tyrosine kinase activity is increased by autophosphorylation of two activation loop tyrosine residues. J. Biol. Chem., 274: 6453-6460.
    • (1999) J. Biol. Chem. , vol.274 , pp. 6453-6460
    • Kendall, R.L.1    Rutledge, R.Z.2    Mao, X.3    Tebben, A.J.4    Hungate, R.W.5    Thomas, K.A.6
  • 19
    • 70349739292 scopus 로고    scopus 로고
    • KDR activating mutations in human angiosarcomas are sensitive to specific kinase inhibitors
    • Antonescu, C.R., Yoshida, A. and Guo, T. 2009. KDR activating mutations in human angiosarcomas are sensitive to specific kinase inhibitors. Cancer Res., 69: 7175-7179.
    • (2009) Cancer Res. , vol.69 , pp. 7175-7179
    • Antonescu, C.R.1    Yoshida, A.2    Guo, T.3
  • 20
    • 36549047976 scopus 로고    scopus 로고
    • Pharmacogenetics of EGFR and VEGF inhibition
    • Pander, J., Gelderblom, H. and Guchelaar, H. 2007. Pharmacogenetics of EGFR and VEGF inhibition. Drug Discov. Today, 12: 1054-1060.
    • (2007) Drug Discov. Today , vol.12 , pp. 1054-1060
    • Pander, J.1    Gelderblom, H.2    Guchelaar, H.3
  • 21
    • 67549125238 scopus 로고    scopus 로고
    • Gene expression profiling of the tumor microenvironment during breast cancer progression
    • X.J. Ma, S. Dahiya, E. Richardson, M. Erlander, and D. C. Sgroi, Gene expression profiling of the tumor microenvironment during breast cancer progression, Breast Cancer Res. 11 (2009):R7.
    • (2009) Breast Cancer Res , vol.11 R7
    • Ma, X.J.1    Dahiya, S.2    Richardson, E.3    Erlander, M.4    Sgroi, D.C.5
  • 25
    • 17044375054 scopus 로고    scopus 로고
    • Synthesis of 5-substituted-1H-indol-2-yl-1H-quinolin-2-ones: A novel class of KDR kinase inhibitors
    • Kuethe, J.T., Wong, A., Qu, C., Smitrovich, J., Davies, I.W. and Hughes, D.L. 2004. Synthesis of 5-substituted-1H-indol-2-yl-1H-quinolin-2-ones: A novel class of KDR kinase inhibitors. J. Org. Chem., 70: 2555-2567.
    • (2004) J. Org. Chem. , vol.70 , pp. 2555-2567
    • Kuethe, J.T.1    Wong, A.2    Qu, C.3    Smitrovich, J.4    Davies, I.W.5    Hughes, D.L.6
  • 26
    • 32044458645 scopus 로고    scopus 로고
    • 2-((1H-Azol-1-yl)methyl)-N-arylbenzamides: Novel dual inhibitors of VEGFR-1/2 kinases
    • Kiselyov, A.S., Semenova, M., Semenovc, V.V. and Piatnitski, E. 2006. 2-((1H-Azol-1-yl)methyl)-N-arylbenzamides: Novel dual inhibitors of VEGFR-1/2 kinases. Bioorg. Med. Chem. Lett., 16: 1726-1730.
    • (2006) Bioorg. Med. Chem. Lett. , vol.16 , pp. 1726-1730
    • Kiselyov, A.S.1    Semenova, M.2    Semenovc, V.V.3    Piatnitski, E.4
  • 29
    • 0036593385 scopus 로고    scopus 로고
    • Angiogenesis modulation in cancer research: novel clinical approaches
    • Cristofanilli, M., Charnsangavej, C. and Hortobagyi, G.N. 2002. Angiogenesis modulation in cancer research: novel clinical approaches. Nature Rev., 1: 415-426.
    • (2002) Nature Rev. , vol.1 , pp. 415-426
    • Cristofanilli, M.1    Charnsangavej, C.2    Hortobagyi, G.N.3
  • 30
    • 13544275710 scopus 로고    scopus 로고
    • Using imaging biomarkers to accelerate drug development and clinical trials
    • Pien, H.H., Fischman, A.J., Thrall, J.H. and Sorensen, A.G. 2005. Using imaging biomarkers to accelerate drug development and clinical trials. Drug Discov. Today, 10: 259-266.
    • (2005) Drug Discov. Today , vol.10 , pp. 259-266
    • Pien, H.H.1    Fischman, A.J.2    Thrall, J.H.3    Sorensen, A.G.4
  • 31
    • 66249118670 scopus 로고    scopus 로고
    • Vandetanib (ZD6474), a dual inhibitor of vascular endothelial growth factor receptor (VEGFR) and epidermal growth factor receptor (EGFR) tyrosine kinases: Current status and future directions
    • Morabito, A., Piccirillo, M.C., Falasconi, F., Feo, G.D., Giudice, A.D., Bryce, J., Maio, M.D., Maio, E.D., Normanno, N. and Perrone, F. 2009. Vandetanib (ZD6474), a dual inhibitor of vascular endothelial growth factor receptor (VEGFR) and epidermal growth factor receptor (EGFR) tyrosine kinases: Current status and future directions. The Oncologist, 14: 378-390.
    • (2009) The Oncologist , vol.14 , pp. 378-390
    • Morabito, A.1    Piccirillo, M.C.2    Falasconi, F.3    Feo, G.D.4    Giudice, A.D.5    Bryce, J.6    Maio, M.D.7    Maio, E.D.8    Normanno, N.9    Perrone, F.10
  • 32
    • 84857597028 scopus 로고    scopus 로고
    • Phase II trial of PTK787/ZK 222584 (Vatalanib) administered orally once-daily or in two divided daily doses as second-line monotherapy in relapsed or progressing patients with stage IIIB/IV non-small-cell lung cancer (NSCLC)
    • Gauler, T.C., Besse, B., Mauguen, A., Meric, J.B., Gounant, V., Fischer, B., Overbeck, T.R., Krissel, H., Laurent, D., Tiainen, M., Commo, F., Soria, J.C. and Eberhardt, W.E.E. 2012. Phase II trial of PTK787/ZK 222584 (Vatalanib) administered orally once-daily or in two divided daily doses as second-line monotherapy in relapsed or progressing patients with stage IIIB/IV non-small-cell lung cancer (NSCLC). Ann. Oncol., 23: 678-687.
    • (2012) Ann. Oncol. , vol.23 , pp. 678-687
    • Gauler, T.C.1    Besse, B.2    Mauguen, A.3    Meric, J.B.4    Gounant, V.5    Fischer, B.6    Overbeck, T.R.7    Krissel, H.8    Laurent, D.9    Tiainen, M.10    Commo, F.11    Soria, J.C.12    Eberhardt, W.E.E.13
  • 33
    • 84876082442 scopus 로고    scopus 로고
    • FMS kinase inhibitors: Current status and future prospects
    • DOI 10.1002
    • M.I. El-Gamal, H.S. Anbar, K.H. Yoo, and C.H. Oh, FMS kinase inhibitors: Current status and future prospects, Med. Res. Rev. (2012), DOI 10.1002.
    • (2012) Med. Res. Rev.
    • El-Gamal, M.I.1    Anbar, H.S.2    Yoo, K.H.3    Oh, C.H.4
  • 37
  • 39
    • 85195012311 scopus 로고    scopus 로고
    • Phase, version 3.3, Schrödinger, LLC, New York
    • Phase, version 3.3, Schrödinger, LLC, New York, 2011.
    • (2011)
  • 40
    • 33845868822 scopus 로고    scopus 로고
    • PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results
    • Dixon, S.L., Smondyrev, A.M., Knoll, E.H., Rao, S.N., Shaw, D.E. and Friesner, R.A. 2006. PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results. J. Comput. Aided Mol. Des., 20: 647-671.
    • (2006) J. Comput. Aided Mol. Des. , vol.20 , pp. 647-671
    • Dixon, S.L.1    Smondyrev, A.M.2    Knoll, E.H.3    Rao, S.N.4    Shaw, D.E.5    Friesner, R.A.6
  • 41
    • 33645941402 scopus 로고
    • The OPLS force field for proteins. Energy minimizations for crystals of cyclic peptides and crambin
    • Jorgensen, W.L. and Tirado, R.J. 1988. The OPLS force field for proteins. Energy minimizations for crystals of cyclic peptides and crambin. J. Am. Chem. Soc., 110: 1657-1666.
    • (1988) J. Am. Chem. Soc. , vol.110 , pp. 1657-1666
    • Jorgensen, W.L.1    Tirado, R.J.2
  • 43
    • 0038724207 scopus 로고    scopus 로고
    • The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models
    • Tropsha, A., Gramatica, P. and Gombar, V.K. 2003. The importance of being earnest: Validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb. Sci., 22: 69-77.
    • (2003) QSAR Comb. Sci. , vol.22 , pp. 69-77
    • Tropsha, A.1    Gramatica, P.2    Gombar, V.K.3
  • 44
    • 34250628103 scopus 로고    scopus 로고
    • Principles of QSAR models validation: internal and external
    • Gramatica, P. 2007. Principles of QSAR models validation: internal and external. QSAR Comb. Sci., 26: 694-701.
    • (2007) QSAR Comb. Sci. , vol.26 , pp. 694-701
    • Gramatica, P.1
  • 46
    • 13844321935 scopus 로고    scopus 로고
    • Determining the validity of a QSAR model - A classification approach
    • Guha, R. and Jurs, P.C. 2005. Determining the validity of a QSAR model - A classification approach. J. Chem. Inf. Model., 45: 65-73.
    • (2005) J. Chem. Inf. Model. , vol.45 , pp. 65-73
    • Guha, R.1    Jurs, P.C.2
  • 48
    • 68149182282 scopus 로고    scopus 로고
    • Comments on the definition of the Q2 parameter for QSAR validation
    • Consonni, V., Ballabio, D. and Todeschini, R. 2009. Comments on the definition of the Q2 parameter for QSAR validation. J. Chem. Inf. Model., 49: 1669-1678.
    • (2009) J. Chem. Inf. Model. , vol.49 , pp. 1669-1678
    • Consonni, V.1    Ballabio, D.2    Todeschini, R.3
  • 49
    • 0030771347 scopus 로고    scopus 로고
    • QSAR and 3D QSAR in drug design Part 1: Methodology
    • Kubinyi, H. 1997. QSAR and 3D QSAR in drug design Part 1: Methodology. Drug Discov. Today, 2: 457-467.
    • (1997) Drug Discov. Today , vol.2 , pp. 457-467
    • Kubinyi, H.1
  • 50
    • 0030828787 scopus 로고    scopus 로고
    • QSAR and 3D QSAR in drug design Part 2: Applications and problems
    • Kubinyi, H. 1997. QSAR and 3D QSAR in drug design Part 2: Applications and problems. Drug Discov. Today, 2: 538-546.
    • (1997) Drug Discov. Today , vol.2 , pp. 538-546
    • Kubinyi, H.1
  • 51
    • 0036589313 scopus 로고    scopus 로고
    • Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection
    • Golbraikh, A. and Tropsha, A. 2002. Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection. J. Comput. Aided Mol. Des., 16: 357-369.
    • (2002) J. Comput. Aided Mol. Des. , vol.16 , pp. 357-369
    • Golbraikh, A.1    Tropsha, A.2
  • 53
    • 57549095014 scopus 로고    scopus 로고
    • External validation and prediction employing the predictive squared correlation coefficients test set activity mean vs. training set activity mean
    • Schuurmann, G., Ebert, R.U., Chen, J., Wang, B. and Kuhne, R. 2008. External validation and prediction employing the predictive squared correlation coefficients test set activity mean vs. training set activity mean. J. Chem. Inf. Model., 48: 2140-2145.
    • (2008) J. Chem. Inf. Model. , vol.48 , pp. 2140-2145
    • Schuurmann, G.1    Ebert, R.U.2    Chen, J.3    Wang, B.4    Kuhne, R.5
  • 55
    • 85194995351 scopus 로고    scopus 로고
    • Glide, version 5.7, Schrödinger, LLC, New York
    • Glide, version 5.7, Schrödinger, LLC, New York, 2011.
    • (2011)
  • 58
    • 77954057644 scopus 로고    scopus 로고
    • version 3.0, D.E. Shaw Research, New York
    • Desmond Molecular Dynamics System, version 3.0, D.E. Shaw Research, New York, 2011.
    • (2011) Desmond Molecular Dynamics System
  • 61
    • 33646940952 scopus 로고    scopus 로고
    • Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes
    • Ryckaert, J.P., Ciccotti, G. and Berendsen, H.J.C. 1997. Numerical integration of the Cartesian equations of motion of a system with constraints: Molecular dynamics of n-alkanes. J. Comput. Phys., 23: 327-341.
    • (1997) J. Comput. Phys. , vol.23 , pp. 327-341
    • Ryckaert, J.P.1    Ciccotti, G.2    Berendsen, H.J.C.3
  • 62
    • 77955776181 scopus 로고    scopus 로고
    • Combined 3D-QSAR modeling and molecular docking study on 1,4-dihydroindeno[1,2-c]pyrazoles as VEGFR-2 kinase inhibitors
    • Zeng, H. and Zhang, H. 2010. Combined 3D-QSAR modeling and molecular docking study on 1,4-dihydroindeno[1,2-c]pyrazoles as VEGFR-2 kinase inhibitors. J. Mol. Graph. Model., 29: 54-71.
    • (2010) J. Mol. Graph. Model. , vol.29 , pp. 54-71
    • Zeng, H.1    Zhang, H.2
  • 63
    • 57649229413 scopus 로고    scopus 로고
    • Molecular modeling studies of vascular endothelial growth factor receptor tyrosine kinase inhibitors using QSAR and docking
    • Du, J., Lei, B., Qin, J., Liu, H. and Yao, X. 2009. Molecular modeling studies of vascular endothelial growth factor receptor tyrosine kinase inhibitors using QSAR and docking. J. Mol. Graph. Model., 27: 642-654.
    • (2009) J. Mol. Graph. Model. , vol.27 , pp. 642-654
    • Du, J.1    Lei, B.2    Qin, J.3    Liu, H.4    Yao, X.5
  • 64
    • 69249214194 scopus 로고    scopus 로고
    • Pharmacophore and docking-based combined in-silico study of KDR inhibitors
    • Pasha, F.A., Muddassar, M., Neaz, M.M. and Cho, S.J. 2009. Pharmacophore and docking-based combined in-silico study of KDR inhibitors. J. Mol. Graph. Model., 28: 54-61.
    • (2009) J. Mol. Graph. Model. , vol.28 , pp. 54-61
    • Pasha, F.A.1    Muddassar, M.2    Neaz, M.M.3    Cho, S.J.4
  • 65
    • 84858796784 scopus 로고    scopus 로고
    • Selective flexibility of side-chain residues improves VEGFR-2 docking score using AutoDock Vina
    • Abreu, R.M.V., Froufe, H.J.C., Queiroz, M.R.P. and Ferreira, I.C.F.R. 2012. Selective flexibility of side-chain residues improves VEGFR-2 docking score using AutoDock Vina. Chem. Biol. Drug Des., 79: 530-534.
    • (2012) Chem. Biol. Drug Des. , vol.79 , pp. 530-534
    • Abreu, R.M.V.1    Froufe, H.J.C.2    Queiroz, M.R.P.3    Ferreira, I.C.F.R.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.