메뉴 건너뛰기




Volumn 16, Issue 11-12, 2011, Pages 530-538

Utility of protein structures in overcoming ADMET-related issues of drug-like compounds

Author keywords

[No Author keywords available]

Indexed keywords

CONSTITUTIVE ANDROSTANE RECEPTOR; CYTOCHROME P450; GLYCOPROTEIN P; HUMAN SERUM ALBUMIN; POTASSIUM CHANNEL HERG; PREGNANE X RECEPTOR;

EID: 79958186689     PISSN: 13596446     EISSN: 18785832     Source Type: Journal    
DOI: 10.1016/j.drudis.2011.04.008     Document Type: Review
Times cited : (42)

References (67)
  • 1
    • 0348227698 scopus 로고    scopus 로고
    • The impact of structure-guided drug design on clinical agents
    • L.W. Hardy, and A. Malikayil The impact of structure-guided drug design on clinical agents Curr. Drug Discov. 12 2003 15 20
    • (2003) Curr. Drug Discov. , vol.12 , pp. 15-20
    • Hardy, L.W.1    Malikayil, A.2
  • 2
    • 21544474149 scopus 로고    scopus 로고
    • Structural biology and drug discovery
    • M. Congreve Structural biology and drug discovery Drug Discov. Today 10 2005 895 907
    • (2005) Drug Discov. Today , vol.10 , pp. 895-907
    • Congreve, M.1
  • 4
    • 0035112889 scopus 로고    scopus 로고
    • Beta-Amyloid efflux mediated by p-glycoprotein
    • F.C. Lam beta-Amyloid efflux mediated by p-glycoprotein J. Neurochem. 76 2001 1121 1128
    • (2001) J. Neurochem. , vol.76 , pp. 1121-1128
    • Lam, F.C.1
  • 5
    • 41549102797 scopus 로고    scopus 로고
    • Computational models for prediction of interactions with ABC-transporters
    • G.F. Ecker Computational models for prediction of interactions with ABC-transporters Drug Discov. Today 13 2008 311 317
    • (2008) Drug Discov. Today , vol.13 , pp. 311-317
    • Ecker, G.F.1
  • 6
    • 77950672853 scopus 로고    scopus 로고
    • The structure and functions of P-glycoprotein
    • Y. Li The structure and functions of P-glycoprotein Curr. Med. Chem. 17 2010 786 800
    • (2010) Curr. Med. Chem. , vol.17 , pp. 786-800
    • Li, Y.1
  • 7
    • 72449197501 scopus 로고    scopus 로고
    • Predicting ligand interactions with ABC transporters in ADME
    • M.A. Demel Predicting ligand interactions with ABC transporters in ADME Chem. Biodivers. 6 2009 1960 1969
    • (2009) Chem. Biodivers. , vol.6 , pp. 1960-1969
    • Demel, M.A.1
  • 8
    • 47049126229 scopus 로고    scopus 로고
    • Identification of putative binding sites of P-glycoprotein based on its homology model
    • C. Globisch Identification of putative binding sites of P-glycoprotein based on its homology model ChemMedChem. 3 2008 280 295
    • (2008) ChemMedChem. , vol.3 , pp. 280-295
    • Globisch, C.1
  • 9
    • 38549085409 scopus 로고    scopus 로고
    • Molecular model of the outward facing state of the human P-glycoprotein (ABCB1), and comparison to a model of the human MRP5 (ABCC5)
    • A.W. Ravna Molecular model of the outward facing state of the human P-glycoprotein (ABCB1), and comparison to a model of the human MRP5 (ABCC5) Theor. Biol. Med. Model. 4 2007 33
    • (2007) Theor. Biol. Med. Model. , vol.4 , pp. 33
    • Ravna, A.W.1
  • 10
    • 33847134349 scopus 로고    scopus 로고
    • Structure of the multidrug ABC transporter Sav1866 from Staphylococcus aureus in complex with AMP-PNP
    • DOI 10.1016/j.febslet.2007.01.073, PII S0014579307001226
    • R.J. Dawson, and K.P. Locher Structure of the multidrug ABC transporter Sav1866 from Staphylococcus aureus in complex with AMP-PNP FEBS Lett. 581 2007 935 938 (Pubitemid 46282725)
    • (2007) FEBS Letters , vol.581 , Issue.5 , pp. 935-938
    • Dawson, R.J.P.1    Locher, K.P.2
  • 11
    • 33748644877 scopus 로고    scopus 로고
    • Structure of a bacterial multidrug ABC transporter
    • DOI 10.1038/nature05155, PII NATURE05155
    • R.J. Dawson, and K.P. Locher Structure of a bacterial multidrug ABC transporter Nature 443 2006 180 185 (Pubitemid 44387602)
    • (2006) Nature , vol.443 , Issue.7108 , pp. 180-185
    • Dawson, R.J.P.1    Locher, K.P.2
  • 12
    • 63449139456 scopus 로고    scopus 로고
    • Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding
    • S.G. Aller Structure of P-glycoprotein reveals a molecular basis for poly-specific drug binding Science 323 2009 1718 1722
    • (2009) Science , vol.323 , pp. 1718-1722
    • Aller, S.G.1
  • 13
    • 64649090980 scopus 로고    scopus 로고
    • Molecular basis of multidrug transport by ABC transporters
    • M.A. Seeger, and H.W. van Veen Molecular basis of multidrug transport by ABC transporters Biochim. Biophys. Acta 1794 2009 725 737
    • (2009) Biochim. Biophys. Acta , vol.1794 , pp. 725-737
    • Seeger, M.A.1    Van Veen, H.W.2
  • 14
    • 13444266621 scopus 로고    scopus 로고
    • P-glycoprotein substrate binding domains are located at the transmembrane domain/transmembrane domain interfaces: A combined photoaffinity labeling-protein homology modeling approach
    • DOI 10.1124/mol.104.006973
    • K. Pleban P-glycoprotein substrate binding domains are located at the transmembrane domain/transmembrane domain interfaces: a combined photoaffinity labeling-protein homology modeling approach Mol. Pharmacol. 67 2005 365 374 (Pubitemid 40216728)
    • (2005) Molecular Pharmacology , vol.67 , Issue.2 , pp. 365-374
    • Pleban, K.1    Kopp, S.2    Csaszar, E.3    Peer, M.4    Hrebicek, T.5    Rizzi, A.6    Ecker, G.F.7    Chiba, P.8
  • 15
    • 63349106226 scopus 로고    scopus 로고
    • Molecular models of human P-glycoprotein in two different catalytic states
    • J.P. Becker Molecular models of human P-glycoprotein in two different catalytic states BMC Struct. Biol. 9 2009 3
    • (2009) BMC Struct. Biol. , vol.9 , pp. 3
    • Becker, J.P.1
  • 16
    • 70449714688 scopus 로고    scopus 로고
    • Combined pharmacophore modeling, docking, and 3D QSAR studies of ABCB1 and ABCC1 transporter inhibitors
    • I.K. Pajeva Combined pharmacophore modeling, docking, and 3D QSAR studies of ABCB1 and ABCC1 transporter inhibitors ChemMedChem. 4 2009 1883 1896
    • (2009) ChemMedChem. , vol.4 , pp. 1883-1896
    • Pajeva, I.K.1
  • 18
    • 28144459680 scopus 로고    scopus 로고
    • The nuclear xenobiotic receptor pregnane X receptor: Recent insights and new challenges
    • DOI 10.1210/me.2005-0156
    • J. Orans The nuclear xenobiotic receptor pregnane X receptor: recent insights and new challenges Mol. Endocrinol. 19 2005 2891 2900 (Pubitemid 41697709)
    • (2005) Molecular Endocrinology , vol.19 , Issue.12 , pp. 2891-2900
    • Orans, J.1    Teotico, D.G.2    Redinbo, M.R.3
  • 19
    • 74549144266 scopus 로고    scopus 로고
    • Challenges predicting ligand-receptor interactions of promiscuous proteins: The nuclear receptor PXR
    • S. Ekins Challenges predicting ligand-receptor interactions of promiscuous proteins: the nuclear receptor PXR PLoS Comput. Biol. 5 2009 e1000594
    • (2009) PLoS Comput. Biol. , vol.5 , pp. 1000594
    • Ekins, S.1
  • 20
    • 47949085749 scopus 로고    scopus 로고
    • A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine
    • K. Yasuda A comprehensive in vitro and in silico analysis of antibiotics that activate pregnane X receptor and induce CYP3A4 in liver and intestine Drug Metab. Dispos. 36 2008 1689 1697
    • (2008) Drug Metab. Dispos. , vol.36 , pp. 1689-1697
    • Yasuda, K.1
  • 22
    • 33845870927 scopus 로고    scopus 로고
    • In silico prediction of pregnane X receptor activators by machine learning approaches
    • DOI 10.1124/mol.106.027623
    • C.Y. Ung In silico prediction of pregnane X receptor activators by machine learning approaches Mol. Pharmacol. 71 2007 158 168 (Pubitemid 46020985)
    • (2007) Molecular Pharmacology , vol.71 , Issue.1 , pp. 158-168
    • Ung, C.Y.1    Li, H.2    Yap, C.W.3    Chen, Y.Z.4
  • 23
    • 56749177315 scopus 로고    scopus 로고
    • Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship
    • J. Jyrkkarinne Insights into ligand-elicited activation of human constitutive androstane receptor based on novel agonists and three-dimensional quantitative structure-activity relationship J. Med. Chem. 51 2008 7181 7192
    • (2008) J. Med. Chem. , vol.51 , pp. 7181-7192
    • Jyrkkarinne, J.1
  • 25
    • 33847056693 scopus 로고    scopus 로고
    • Attenuating pregnane X receptor (PXR) activation: A molecular modelling approach
    • Y.D. Gao Attenuating pregnane X receptor (PXR) activation: a molecular modelling approach Xenobiotica 37 2007 124 138
    • (2007) Xenobiotica , vol.37 , pp. 124-138
    • Gao, Y.D.1
  • 28
    • 33745741280 scopus 로고    scopus 로고
    • Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs
    • DOI 10.1016/j.ejmech.2006.03.003, PII S0223523406000791
    • P. Crivori, and I. Poggesi Computational approaches for predicting CYP-related metabolism properties in the screening of new drugs Eur. J. Med. Chem. 41 2006 795 808 (Pubitemid 44015977)
    • (2006) European Journal of Medicinal Chemistry , vol.41 , Issue.7 , pp. 795-808
    • Crivori, P.1    Poggesi, I.2
  • 30
    • 66449133301 scopus 로고    scopus 로고
    • Computational approaches to predict drug metabolism
    • P. Czodrowski Computational approaches to predict drug metabolism Exp. Opin. Drug Metab. Toxicol. 5 2009 15 27
    • (2009) Exp. Opin. Drug Metab. Toxicol. , vol.5 , pp. 15-27
    • Czodrowski, P.1
  • 31
    • 33847035148 scopus 로고    scopus 로고
    • State-of-the-art tools for computational site of metabolism predictions: Comparative analysis, mechanistical insights, and future applications
    • L. Afzelius State-of-the-art tools for computational site of metabolism predictions: comparative analysis, mechanistical insights, and future applications Drug Metab. Rev. 39 2007 61 86
    • (2007) Drug Metab. Rev. , vol.39 , pp. 61-86
    • Afzelius, L.1
  • 32
    • 77953322016 scopus 로고    scopus 로고
    • Site of metabolism prediction on cytochrome P450 2C9: A knowledge-based docking approach
    • A. Tarcsay Site of metabolism prediction on cytochrome P450 2C9: a knowledge-based docking approach J. Comput. Aided Mol. Des. 24 2010 399 408
    • (2010) J. Comput. Aided Mol. Des. , vol.24 , pp. 399-408
    • Tarcsay, A.1
  • 33
    • 33744803155 scopus 로고    scopus 로고
    • Multiple molecular dynamics simulations of human P450 monooxygenase CYP2C9: The molecular basis of substrate binding and regioselectivity toward warfarin
    • DOI 10.1002/prot.20951
    • A. Seifert Multiple molecular dynamics simulations of human p450 monooxygenase CYP2C9: the molecular basis of substrate binding and regioselectivity toward warfarin Proteins 64 2006 147 155 (Pubitemid 43830993)
    • (2006) Proteins: Structure, Function and Genetics , vol.64 , Issue.1 , pp. 147-155
    • Seifert, A.1    Tatzel, S.2    Schmid, R.B.3    Pleiss, J.4
  • 34
    • 77956060951 scopus 로고    scopus 로고
    • Analysis of binding modes of ligands to multiple conformations of CYP3A4
    • V.H. Teixeira Analysis of binding modes of ligands to multiple conformations of CYP3A4 Biochim. Biophys. Acta - Proteins Proteomics 1804 2010 2036 2045
    • (2010) Biochim. Biophys. Acta - Proteins Proteomics , vol.1804 , pp. 2036-2045
    • Teixeira, V.H.1
  • 36
    • 70349448421 scopus 로고    scopus 로고
    • Understanding CYP2D6 interactions
    • M.J. De Groot Understanding CYP2D6 interactions Drug Discov. Today 14 2009 964 972
    • (2009) Drug Discov. Today , vol.14 , pp. 964-972
    • De Groot, M.J.1
  • 37
    • 33644828608 scopus 로고    scopus 로고
    • Prediction of small-molecule binding to cytochrome P450 3A4: Flexible docking combined with multidimensional QSAR
    • DOI 10.1002/cmdc.200500024
    • M.A. Lill Prediction of small-molecule binding to cytochrome P450 3A4: flexible docking combined with multidimensional QSAR ChemMedChem. 1 2006 73 81 (Pubitemid 44104980)
    • (2006) ChemMedChem , vol.1 , Issue.1 , pp. 73-81
    • Lill, M.A.1    Dobler, M.2    Vedani, A.3
  • 43
    • 40949102203 scopus 로고    scopus 로고
    • Binding to human serum albumin of zidovudine (AZT) and novel AZT derivatives. Experimental and theoretical analyses
    • DOI 10.1016/j.bmc.2008.01.007, PII S0968089608000096
    • M.A. Quevedo Binding to human serum albumin of zidovudine (AZT) and novel AZT derivatives. Experimental and theoretical analyses Bioorg. Med. Chem. 16 2008 2779 2790 (Pubitemid 351418222)
    • (2008) Bioorganic and Medicinal Chemistry , vol.16 , Issue.6 , pp. 2779-2790
    • Quevedo, M.A.1    Ribone, S.R.2    Moroni, G.N.3    Brinon, M.C.4
  • 44
    • 41849123136 scopus 로고    scopus 로고
    • A new drug binding subsite on human serum albumin and drug-drug interaction studied by X-ray crystallography
    • L. Zhu A new drug binding subsite on human serum albumin and drug-drug interaction studied by X-ray crystallography J. Struct. Biol. 162 2008 40 49
    • (2008) J. Struct. Biol. , vol.162 , pp. 40-49
    • Zhu, L.1
  • 45
    • 73649138207 scopus 로고    scopus 로고
    • Exploration of human serum albumin binding sites by docking and molecular dynamics flexible ligand-protein interactions
    • O. Deeb Exploration of human serum albumin binding sites by docking and molecular dynamics flexible ligand-protein interactions Biopolymers 93 2010 161 170
    • (2010) Biopolymers , vol.93 , pp. 161-170
    • Deeb, O.1
  • 46
    • 47249159421 scopus 로고    scopus 로고
    • Modeling HERG and its interactions with drugs: Recent advances in light of current potassium channel simulations
    • M. Recanatini Modeling HERG and its interactions with drugs: recent advances in light of current potassium channel simulations ChemMedChem. 3 2008 523 535
    • (2008) ChemMedChem. , vol.3 , pp. 523-535
    • Recanatini, M.1
  • 48
    • 13844254976 scopus 로고    scopus 로고
    • Predictive in silico modeling for hERG channel blockers
    • DOI 10.1016/S1359-6446(04)03278-7, PII S1359644604032787
    • A.M. Aronov Predictive in silico modeling for hERG channel blockers Drug Discov. Today 10 2005 149 155 (Pubitemid 40247813)
    • (2005) Drug Discovery Today , vol.10 , Issue.2 , pp. 149-155
    • Aronov, A.M.1
  • 49
    • 33750998518 scopus 로고    scopus 로고
    • Common pharmacophores for uncharged human ether-a-go-go-related gene (hERG) blockers
    • DOI 10.1021/jm060500o
    • A.M. Aronov Common pharmacophores for uncharged human ether-a-go-go-related gene (hERG) blockers J. Med. Chem. 49 2006 6917 6921 (Pubitemid 44749757)
    • (2006) Journal of Medicinal Chemistry , vol.49 , Issue.23 , pp. 6917-6921
    • Aronov, A.M.1
  • 50
    • 77249138349 scopus 로고    scopus 로고
    • Toward a consensus model of the HERG potassium channel
    • A. Stary Toward a consensus model of the HERG potassium channel ChemMedChem. 5 2010 455 467
    • (2010) ChemMedChem. , vol.5 , pp. 455-467
    • Stary, A.1
  • 51
    • 67650759939 scopus 로고    scopus 로고
    • Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers
    • U. Zachariae Side chain flexibilities in the human ether-a-go-go related gene potassium channel (hERG) together with matched-pair binding studies suggest a new binding mode for channel blockers J. Med. Chem. 52 2009 4266 4276
    • (2009) J. Med. Chem. , vol.52 , pp. 4266-4276
    • Zachariae, U.1
  • 52
    • 66449123353 scopus 로고    scopus 로고
    • The interactions between hERG potassium channel and blockers
    • L. Du The interactions between hERG potassium channel and blockers Curr. Top. Med. Chem. 9 2009 330 338
    • (2009) Curr. Top. Med. Chem. , vol.9 , pp. 330-338
    • Du, L.1
  • 55
    • 0034710933 scopus 로고    scopus 로고
    • A structural basis for drug-induced long QT syndrome
    • J.S. Mitcheson A structural basis for drug-induced long QT syndrome Proc. Natl. Acad. Sci. USA 97 2000 12329 12333
    • (2000) Proc. Natl. Acad. Sci. USA , vol.97 , pp. 12329-12333
    • Mitcheson, J.S.1
  • 57
    • 19444375852 scopus 로고    scopus 로고
    • + channel using docking and molecular dynamics methods
    • DOI 10.1016/j.febslet.2005.04.039, PII S0014579305005144
    • F. Osterberg, and J. Aqvist Exploring blocker binding to a homology model of the open hERG K+ channel using docking and molecular dynamics methods FEBS Lett. 579 2005 2939 2944 (Pubitemid 40725270)
    • (2005) FEBS Letters , vol.579 , Issue.13 , pp. 2939-2944
    • Osterberg, F.1    Aqvist, J.2
  • 58
    • 33644967111 scopus 로고    scopus 로고
    • New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies
    • R. Farid New insights about HERG blockade obtained from protein modeling, potential energy mapping, and docking studies Bioorg. Med. Chem. 14 2006 3160 3173
    • (2006) Bioorg. Med. Chem. , vol.14 , pp. 3160-3173
    • Farid, R.1
  • 59
    • 0043168030 scopus 로고    scopus 로고
    • Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor
    • DOI 10.1016/S0022-2836(03)00795-2
    • R.E. Watkins Coactivator binding promotes the specific interaction between ligand and the pregnane X receptor J. Mol. Biol. 331 2003 815 828 (Pubitemid 36945439)
    • (2003) Journal of Molecular Biology , vol.331 , Issue.4 , pp. 815-828
    • Watkins, R.E.1    Davis-Searles, P.R.2    Lambert, M.H.3    Redinbo, M.R.4
  • 66
    • 78649885201 scopus 로고    scopus 로고
    • Structure and mechanism of the complex between cytochrome P4503A4 and ritonavir
    • I.F. Sevrioukova, and T.L. Poulos Structure and mechanism of the complex between cytochrome P4503A4 and ritonavir Proc. Natl. Acad. Sci. USA 107 2010 18422 18427
    • (2010) Proc. Natl. Acad. Sci. USA , vol.107 , pp. 18422-18427
    • Sevrioukova, I.F.1    Poulos, T.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.