메뉴 건너뛰기




Volumn 3, Issue 8, 2011, Pages 1027-1055

Allosteric inhibition of the hepatitis C virus NS5B polymerase: In silico strategies for drug discovery and development

Author keywords

[No Author keywords available]

Indexed keywords

4 THIAZOLIDINONE DERIVATIVE; ACRYLIC ACID; ANTHRANILIC ACID; BENZOFURAN DERIVATIVE; BENZOTHIADIAZINE DERIVATIVE; FILIBUVIR; INDOLE DERIVATIVE; NONNUCLEOSIDE REVERSE TRANSCRIPTASE INHIBITOR; NONSTRUCTURAL PROTEIN 5B; PHENYLALANINE; PYRAZOLOPYRIMIDINE DERIVATIVE; QUINOLONE DERIVATIVE; QUINOXALINE; RHODANINE; RNA DIRECTED DNA POLYMERASE INHIBITOR; TEGOBUVIR; THIOCARBAMIC ACID; THIOPHENE DERIVATIVE; THIOURACIL;

EID: 79959802300     PISSN: 17568919     EISSN: 17568927     Source Type: Journal    
DOI: 10.4155/fmc.11.53     Document Type: Review
Times cited : (46)

References (139)
  • 1
    • 59149085501 scopus 로고    scopus 로고
    • The global burden of hepatitis C
    • Lavanchy D. The global burden of hepatitis C. Liver Int. 29(1), 74-81 (2009
    • (2009) Liver Int. , vol.29 , Issue.1 , pp. 74-81
    • Lavanchy, D.1
  • 2
    • 0024509701 scopus 로고
    • Isolation of a cDNA clone derived from a blood-borne non-A, non-B viral hepatitis genome
    • Choo QL, Kuo G, Weiner AJ, Overby LR, Bradley DW, Houghton M. Isolation of a cDNA clone derived from a blood-borne non-A, non-B viral hepatitis genome. Science 244(4902), 359-362 (1989 (Pubitemid 19117877)
    • (1989) Science , vol.244 , Issue.4902 , pp. 359-362
    • Choo, Q.-L.1    Kuo, G.2    Weiner, A.J.3    Overby, L.R.4    Bradley, D.W.5    Houghton, M.6
  • 5
    • 77953207214 scopus 로고    scopus 로고
    • Review article: Specifically targeted anti-viral therapy for hepatitis C - A new era in therapy
    • Lange CM, Sarrazin C, Zeuzem S. Review article: specifically targeted anti-viral therapy for hepatitis C - a new era in therapy. Aliment. Pharm. Ther. 32(1), 14-28 (2010
    • (2010) Aliment. Pharm. Ther. , vol.32 , Issue.1 , pp. 14-28
    • Lange, C.M.1    Sarrazin, C.2    Zeuzem, S.3
  • 7
    • 65549160381 scopus 로고    scopus 로고
    • Antiviral resistance and specifically targeted therapy for HCV STAT-CJ
    • Thompson AJ, McHutchison JG. Antiviral resistance and specifically targeted therapy for HCV (STAT-CJ. Viral Hepatitis. 16(6), 377-387 (2009
    • (2009) Viral Hepatitis , vol.16 , Issue.6 , pp. 377-387
    • Thompson, A.J.1    McHutchison, J.G.2
  • 8
    • 61549092835 scopus 로고    scopus 로고
    • Approaches for the development of antiviral compounds: The case of hepatitis C virus
    • Krausslich H-G Bartenschlager R Eds Springer-Verlag Berlin Germany 25-51
    • Schinazi RF, Coats SJ, Bassit LC, Lennerstrand J, Nettles JH, Hurwitz SJ. Approaches for the development of antiviral compounds: the case of hepatitis C virus. In: Handbook of Experimental Pharmacology (Volume 189Krausslich H-G, Bartenschlager R (EdsSpringer-Verlag, Berlin, Germany 25-51 (2009
    • (2009) Handbook of Experimental Pharmacology , vol.189
    • Schinazi, R.F.1    Coats, S.J.2    Bassit, L.C.3    Lennerstrand, J.4    Nettles, J.H.5    Hurwitz, S.J.6
  • 10
    • 78650632021 scopus 로고    scopus 로고
    • NS5B RNA dependent RNA polymerase inhibitors: The promising approach to treat hepatitis C virus infections
    • Deore RR, Chern JW. NS5B RNA dependent RNA polymerase inhibitors: the promising approach to treat hepatitis C virus infections. Curr. Med. Chem. 17(32), 3806-3826 (2010
    • (2010) Curr. Med. Chem. , vol.17 , Issue.32 , pp. 3806-3826
    • Deore, R.R.1    Chern, J.W.2
  • 12
    • 77953445361 scopus 로고    scopus 로고
    • Non-nucleoside inhibitors of hepatitis C virus polymerase: Current progress and future challenges
    • Li H, Shi ST. Non-nucleoside inhibitors of hepatitis C virus polymerase: current progress and future challenges. Future Med. Chem. 2(1), 121-141 (2010
    • (2010) Future Med. Chem. , vol.2 , Issue.1 , pp. 121-141
    • Li, H.1    Shi, S.T.2
  • 14
    • 67649625180 scopus 로고    scopus 로고
    • Progress towards improving antiviral therapy for hepatitis C with hepatitis C virus polymerase inhibitors Part I: Nucleoside analogues
    • Brown NA. Progress towards improving antiviral therapy for hepatitis C with hepatitis C virus polymerase inhibitors. Part I: nucleoside analogues. Expert Opin. Inv. Drugs 18(6), 709-725 (2009
    • (2009) Expert Opin. Inv. Drugs , vol.18 , Issue.6 , pp. 709-725
    • Brown, N.A.1
  • 15
    • 54749148676 scopus 로고    scopus 로고
    • Multiple allosteric pockets of HCV NS5B polymerase and its inhibition: A structure-based insight
    • Talele TT. Multiple allosteric pockets of HCV NS5B polymerase and its inhibition: a structure-based insight. Curr. Bioact. Compd 4, 96-109 (2008
    • (2008) Curr. Bioact. Compd , vol.4 , pp. 96-109
    • Talele, T.T.1
  • 16
    • 42349106424 scopus 로고    scopus 로고
    • GS-9190 a novel substituted imidazo-pyridine analogue is a potent inhibitor of hepatitis C virus replication in vitro and remains active against known drug resistant mutants
    • Vliegen I, Paeshuyse J, Marbery E et al. GS-9190, a novel substituted imidazo-pyridine analogue, is a potent inhibitor of hepatitis C virus replication in vitro and remains active against known drug resistant mutants. Hepatology 46(4, Suppl. 1), 855A (2007
    • (2007) Hepatology , vol.46 , Issue.1-4
    • Vliegen, I.1    Paeshuyse, J.2    Marbery, E.3
  • 17
    • 56849119315 scopus 로고    scopus 로고
    • Mechanistic characterization of GS-9190 a novel non-nucleoside inhibitor of HCVNS5B polymerase with potent antiviral activity and a unique mechanism of action
    • Shih IH, Vliegen I, Peng B et al. Mechanistic characterization of GS-9190, a novel non-nucleoside inhibitor of HCVNS5B polymerase with potent antiviral activity and a unique mechanism of action. Hepatology 46(4, Suppl. 1), 859A (2007
    • (2007) Hepatology , vol.46 , Issue.1-4
    • Shih, I.H.1    Vliegen, I.2    Peng, B.3
  • 18
    • 77954706293 scopus 로고    scopus 로고
    • Small molecule drug discovery for dengue and west nile viruses: Applying experience from hepatitis C virus
    • Parkinson T, Pryde DC. Small molecule drug discovery for dengue and West Nile viruses: applying experience from hepatitis C virus. Future Med. Chem. 2(7), 1181-1203 (2010
    • (2010) Future Med. Chem. , vol.2 , Issue.7 , pp. 1181-1203
    • Parkinson, T.1    Pryde, D.C.2
  • 19
    • 41749085866 scopus 로고    scopus 로고
    • Antiviral pharmacokinetic and safety data for GS-9190 a non-nucleoside HCVNS5B polymerase inhibitor in a phase-1 trial in HCV genotype 1 infected subjects
    • Bavisotto L, Wang CC, Jacobson IM et al. Antiviral, pharmacokinetic and safety data for GS-9190, a non-nucleoside HCVNS5B polymerase inhibitor, in a phase-1 trial in HCV genotype 1 infected subjects. Hepatology 46(4, Suppl. 1), 255A (2007
    • (2007) Hepatology , vol.46 , Issue.1-4
    • Bavisotto, L.1    Wang, C.C.2    Jacobson, I.M.3
  • 20
    • 64349088294 scopus 로고    scopus 로고
    • Discovery of R-6-cyclopentyl-6-2-2 6-diethylpyridin-4-yl ethyl -3-5 7-dimethyl-1 2 4 triazolo 1 5-a]pyrimidin-2-yl methyl -4- hydroxy-5 6-dihydropyran-2-on e PF- 00868554 as a potent and orally available hepatitis C virus polymerase inhibitor
    • Li H, Tatlock J, Linton A et al. Discovery of (R)-6-cyclopentyl-6-(2-(2, 6-diethylpyridin- 4-yl)ethyl)-3-((5,7-dimethyl-[1,2,4] triazolo[1,5-a]pyrimidin- 2-yl)methyl)-4- hydroxy-5,6-dihydropyran-2-on e (PF- 00868554) as a potent and orally available hepatitis C virus polymerase inhibitor. J. Med. Chem. 52(5), 1255-1258 (2009
    • (2009) J. Med. Chem. , vol.52 , Issue.5 , pp. 1255-1258
    • Li, H.1    Tatlock, J.2    Linton, A.3
  • 22
    • 46749095500 scopus 로고    scopus 로고
    • From virtuality to reality - Virtual screening in lead discovery and lead optimization: A medicinal chemistry perspective
    • Rester U. From virtuality to reality - virtual screening in lead discovery and lead optimization: a medicinal chemistry perspective. Curr. Opin. Drug Discov. Devel. 11(4), 559-568 (2008 (Pubitemid 351950850)
    • (2008) Current Opinion in Drug Discovery and Development , vol.11 , Issue.4 , pp. 559-568
    • Rester, U.1
  • 23
    • 77949405791 scopus 로고    scopus 로고
    • Successful applications of computer aided drug discovery: Moving drugs from concept to the clinic
    • Talele TT, Khedkar SA, Rigby AC. Successful applications of computer aided drug discovery: moving drugs from concept to the clinic. Curr. Top. Med. Chem. 10(1), 127-141 (2010
    • (2010) Curr. Top. Med. Chem. , vol.10 , Issue.1 , pp. 127-141
    • Talele, T.T.1    Khedkar, S.A.2    Rigby, A.C.3
  • 25
    • 77954682878 scopus 로고    scopus 로고
    • Computer tools in the discovery of HIV-1 integrase inhibitors
    • Liao CZ, Nicklaus MC. Computer tools in the discovery of HIV-1 integrase inhibitors. Future Med. Chem. 2(7), 1123-1140 (2010
    • (2010) Future Med. Chem. , vol.2 , Issue.7 , pp. 1123-1140
    • Liao, C.Z.1    Nicklaus, M.C.2
  • 26
    • 77949679042 scopus 로고    scopus 로고
    • Advanced in silico approaches in antiviral research
    • Zonta N, Coluccia A, Brancale A. Advanced in silico approaches in antiviral research. Antivir. Chem. Chemother. 20(4), 147-151 (2010
    • (2010) Antivir. Chem. Chemother. , vol.20 , Issue.4 , pp. 147-151
    • Zonta, N.1    Coluccia, A.2    Brancale, A.3
  • 27
    • 21544474149 scopus 로고    scopus 로고
    • Keynote review: Structural biology and drug discovery
    • DOI 10.1016/S1359-6446(05)03484-7, PII S1359644605034847
    • Congreve M, Murray CW, Blundell TL. Keynote review: structural biology and drug discovery. Drug Discov. Today 10(13), 895-907 (2005 (Pubitemid 40922788)
    • (2005) Drug Discovery Today , vol.10 , Issue.13 , pp. 895-907
    • Congreve, M.1    Murray, C.W.2    Blundell, T.L.3
  • 28
    • 77953390645 scopus 로고    scopus 로고
    • Overview of computational methods employed in early-stage drug discovery
    • Skjevik AA, Teigen K, Martinez A. Overview of computational methods employed in early-stage drug discovery. Future Med. Chem. 1(1), 49-63 (2009
    • (2009) Future Med. Chem. , vol.1 , Issue.1 , pp. 49-63
    • Skjevik, A.A.1    Teigen, K.2    Martinez, A.3
  • 30
    • 78650346384 scopus 로고    scopus 로고
    • Molecular descriptors for chemoinformatics
    • Mannhold R Kubinyi H Timmerman H Eds Wiley- VCH Weinheim Germany
    • Todeschini R, Consonni V. Molecular descriptors for chemoinformatics. In: Methods and Principles in Medicinal Chemistry (Volume 41Mannhold R, Kubinyi H, Timmerman H (EdsWiley-VCH, Weinheim, Germany (2009
    • (2009) Methods and Principles in Medicinal Chemistry , vol.41
    • Todeschini, R.1    Consonni, V.2
  • 31
    • 37349048522 scopus 로고    scopus 로고
    • On some aspects of validation of predictive quantitative structure-activity relationship models
    • DOI 10.1517/17460441.2.12.1567
    • Roy K. On some aspects of validation of predictive quantitative structure-activity relationship models. Expert Opin. Drug Discov. 2 (12), 1567-1577 (2007 (Pubitemid 350285346)
    • (2007) Expert Opinion on Drug Discovery , vol.2 , Issue.12 , pp. 1567-1577
    • Roy, K.1
  • 35
    • 0028467707 scopus 로고
    • Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships
    • Rogers D, Hopfinger AJ. Application of genetic function approximation to quantitative structure-activity relationships and quantitative structure-property relationships. J. Chem. Inf. Comp. Sci. 34(4), 854-866 (1994
    • (1994) J. Chem. Inf. Comp. Sci. , vol.34 , Issue.4 , pp. 854-866
    • Rogers, D.1    Hopfinger, A.J.2
  • 36
    • 84987100711 scopus 로고
    • Cross-validation bootstrapping and partial least-squares compared with multiple-regression in conventional QSAR studies
    • Cramer RD, Bunce JD, Patterson DE, Frank IE. Cross-validation, bootstrapping, and partial least-squares compared with multiple-regression in conventional QSAR studies. Quant. Struct. Act. Relation. 7(1), 18-25 (1988
    • (1988) Quant. Struct. Act. Relation. , vol.7 , Issue.1 , pp. 18-25
    • Cramer, R.D.1    Bunce, J.D.2    Patterson, D.E.3    Frank, I.E.4
  • 37
    • 0023751431 scopus 로고
    • Comparative molecular-field analysis CoMFA 1 effect of shape on binding of steroids to carrier proteins
    • Cramer RD, Patterson DE, Bunce JD. Comparative molecular-field analysis (CoMFA) 1. Effect of shape on binding of steroids to carrier proteins. J. Am. Chem. Soc. 110(18), 5959-5967 (1988
    • (1988) J. Am. Chem. Soc. , vol.110 , Issue.18 , pp. 5959-5967
    • Cramer, R.D.1    Patterson, D.E.2    Bunce, J.D.3
  • 38
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • DOI 10.1021/jm00050a010
    • Klebe G, Abraham U, Mietzner T. Molecular similarity indexes in a comparative-analysis (CoMSIA) of drug molecules to correlate and predict their biological-activity. J. Med. Chem. 37(24), 4130-4146 (1994 (Pubitemid 24379702)
    • (1994) Journal of Medicinal Chemistry , vol.37 , Issue.24 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 41
    • 0028101464 scopus 로고
    • Comparative molecular field analysis using GRID force-field and GOLPE variable selection methods in a study of inhibitors of glycogen phosphorylase b
    • Cruciani G, Watson KA. Comparative molecular-field analysis using GRID force-field and GOLPE variable selection methods in a study of inhibitors of glycogen-phosphorylase-B. J. Med. Chem. 37(16), 2589-2601 (1994 (Pubitemid 24276786)
    • (1994) Journal of Medicinal Chemistry , vol.37 , Issue.16 , pp. 2589-2601
    • Cruciani, G.1    Watson, K.A.2
  • 42
    • 0021871375 scopus 로고
    • A computational procedure for determining energetically favorable binding sites on biologically important macromolecules
    • DOI 10.1021/jm00145a002
    • Goodford PJ. A Computational-procedure for determining energetically favorable binding-sites on biologically important macromolecules. J. Med. Chem. 28(7), 849-857 (1985 (Pubitemid 15012490)
    • (1985) Journal of Medicinal Chemistry , vol.28 , Issue.7 , pp. 849-857
    • Goodford, P.J.1
  • 43
    • 0345019845 scopus 로고    scopus 로고
    • Genetic algorithms applied to feature selection in PLS regression: How and when to use them
    • DOI 10.1016/S0169-7439(98)00051-3, PII S0169743998000513
    • Leardi R, Gonzalez AL. Genetic algorithms applied to feature selection in PLS regression: how and when to use them. Chemometr. Intell. Lab. 41(2), 195-207 (1998 (Pubitemid 28348346)
    • (1998) Chemometrics and Intelligent Laboratory Systems , vol.41 , Issue.2 , pp. 195-207
    • Leardi, R.1    Lupianez Gonzalez, A.2
  • 46
    • 0029902763 scopus 로고    scopus 로고
    • Computational methods for biomolecular docking
    • DOI 10.1016/S0959-440X(96)80061-3
    • Lengauer T, Rarey M. Computational methods for biomolecular docking. Curr. Opin. Struct. Biol. 6(3), 402-406 (1996 (Pubitemid 26197442)
    • (1996) Current Opinion in Structural Biology , vol.6 , Issue.3 , pp. 402-406
    • Lengauer, T.1    Rarey, M.2
  • 47
    • 33244478322 scopus 로고    scopus 로고
    • Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes
    • DOI 10.1021/ci050283k
    • Oda A, Tsuchida K, Takakura T, Yamaotsu N, Hirono S. Comparison of consensus scoring strategies for evaluating computational models of protein-ligand complexes. J. Chem. Inf. Model. 46(1), 380-391 (2006 (Pubitemid 43282129)
    • (2006) Journal of Chemical Information and Modeling , vol.46 , Issue.1 , pp. 380-391
    • Oda, A.1    Tsuchida, K.2    Takakura, T.3    Yamaotsu, N.4    Hirono, S.5
  • 48
    • 78649867646 scopus 로고    scopus 로고
    • Accounting for induced-fit effects in docking: What is possible and what is not
    • Sotriffer CA. Accounting for induced-fit effects in docking: what is possible and what is not? Curr. Top. Med. Chem. 11, 179-191 (2011
    • (2011) Curr. Top. Med. Chem. , vol.11 , pp. 179-191
    • Sotriffer, C.A.1
  • 49
    • 69849093567 scopus 로고    scopus 로고
    • Induced-fit docking approach provides insight into the binding mode and mechanism of action of HIV-1 integrase inhibitors
    • Barreca ML, Iraci N, De Luca L, Chimirri A. Induced-fit docking approach provides insight into the binding mode and mechanism of action of HIV-1 integrase inhibitors. ChemMedChem 4(9), 1446-1456 (2009
    • (2009) Chem. Med. Chem. , vol.4 , Issue.9 , pp. 1446-1456
    • Barreca, M.L.1    Iraci, N.2    De Luca, L.3    Chimirri, A.4
  • 50
    • 40349087133 scopus 로고    scopus 로고
    • Towards the development of universal, fast and highly accurate docking/scoring methods: A long way to go
    • DOI 10.1038/sj.bjp.0707515, PII 0707515
    • Moitessier N, Englebienne P, Lee D, Lawandi J, Corbeil CR. Towards the development of universal, fast and highly accurate docking/ scoring methods: a long way to go. Brit. J. Pharmacol. 153(Suppl. 1), S7-S26 (2008 (Pubitemid 351340987)
    • (2008) British Journal of Pharmacology , vol.153 , Issue.SUPPL. 1
    • Moitessier, N.1    Englebienne, P.2    Lee, D.3    Lawandi, J.4    Corbeil, C.R.5
  • 51
    • 65549168271 scopus 로고    scopus 로고
    • Docking-based virtual screening: Recent developments
    • Tuccinardi T. Docking-based virtual screening: recent developments. Comb. Chem. High Throughput Screen. 12(3), 303-314 (2009
    • (2009) Comb. Chem. High Throughput Screen. , vol.12 , Issue.3 , pp. 303-314
    • Tuccinardi, T.1
  • 52
    • 77950522305 scopus 로고    scopus 로고
    • Pharmacophore based drug design approach as a practical process in drug discovery
    • Gao Q, Yang L, Zhu Y. Pharmacophore based drug design approach as a practical process in drug discovery. Curr. Comput. Aided Drug Des. 6(1), 37-49 (2010
    • (2010) Curr. Comput. Aided Drug Des. , vol.6 , Issue.1 , pp. 37-49
    • Gao, Q.1    Yang, L.2    Zhu, Y.3
  • 53
    • 77954818699 scopus 로고    scopus 로고
    • Pharmacophore modeling and applications in drug discovery: Challenges and recent advances
    • Yang SY. Pharmacophore modeling and applications in drug discovery: challenges and recent advances. Drug Discov. Today 15(11-12), 444-450 (2010
    • (2010) Drug Discov. Today , vol.15 , Issue.11-12 , pp. 444-450
    • Yang, S.Y.1
  • 54
    • 44349144497 scopus 로고    scopus 로고
    • Pharmacophore-based virtual screening
    • DOI 10.2174/092986708784049630
    • Sun H. Pharmacophore-based virtual screening. Curr. Med. Chem. 15(10), 1018-1024 (2008 (Pubitemid 351736404)
    • (2008) Current Medicinal Chemistry , vol.15 , Issue.10 , pp. 1018-1024
    • Sun, H.1
  • 55
    • 77749326688 scopus 로고    scopus 로고
    • Pharmacophore-based virtual screening: A review of recent applications
    • Kyun-Hwan K, Nam Doo K, Seong BL. Pharmacophore-based virtual screening: a review of recent applications. Expert Opin. Drug Discov. 5(3), 205-222 (2010
    • (2010) Expert Opin. Drug Discov. , vol.5 , Issue.3 , pp. 205-222
    • Kyun-Hwan, K.1    Nam Doo, K.2    Seong, B.L.3
  • 60
    • 85026053788 scopus 로고    scopus 로고
    • Glossary of terms used in medicinal chemistry IUPAC Recommendations 1998 pure
    • Wermuth G, Ganellin CR, Lindberg P, Mitscher LA. Glossary of terms used in medicinal chemistry (IUPAC Recommendations 1998Pure Appl. Chem. 70(5), 1129-1143 (1998
    • (1998) Appl. Chem. , vol.70 , Issue.5 , pp. 1129-1143
    • Wermuth, G.1    Ganellin, C.R.2    Lindberg, P.3    Mitscher, L.A.4
  • 61
    • 0036725277 scopus 로고    scopus 로고
    • Molecular dynamics simulations of biomolecules
    • DOI 10.1038/nsb0902-646
    • Karplus M, McCammon JA. Molecular dynamics simulations of biomolecules. Nat. Struct. Biol. 9(9), 646-652 (2002 (Pubitemid 34977295)
    • (2002) Nature Structural Biology , vol.9 , Issue.9 , pp. 646-652
    • Karplus, M.1    McCammon, J.A.2
  • 62
    • 31144436782 scopus 로고    scopus 로고
    • The discovery of finger loop inhibitors of the hepatitis C virus NS5B polymerase: Status and prospects for novel HCV therapeutics
    • Beaulieu PL. The discovery of finger loop inhibitors of the hepatitis C virus NS5B polymerase: status and prospects for novel HCV therapeutics. Idrugs 9(1), 39-43 (2006 (Pubitemid 43125541)
    • (2006) IDrugs , vol.9 , Issue.1 , pp. 39-43
    • Beaulieu, P.L.1
  • 63
    • 33748617118 scopus 로고    scopus 로고
    • Finger loop inhibitors of the HCV NS5B polymerase: Discovery and prospects for new HCV therapy
    • Beaulieu PL. Finger loop inhibitors of the HCV NS5B polymerase: discovery and prospects for new HCV therapy. Curr. Opin. Drug Discov. Devel. 9(5), 618-626 (2006 (Pubitemid 44378830)
    • (2006) Current Opinion in Drug Discovery and Development , vol.9 , Issue.5 , pp. 618-626
    • Beaulieu, P.L.1
  • 64
    • 39449130206 scopus 로고    scopus 로고
    • 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors
    • DOI 10.1021/ci700266z
    • Patel PD, Patel MR, Kaushik-Basu N, Talele TT. 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS5B polymerase inhibitors. J. Chem. Inf. Model. 48(1), 42-55 (2008 (Pubitemid 351271049)
    • (2008) Journal of Chemical Information and Modeling , vol.48 , Issue.1 , pp. 42-55
    • Pately, P.D.1    Pately, M.R.2    Kaushik-Basu, N.3    Talele, T.T.4
  • 65
    • 79959778925 scopus 로고    scopus 로고
    • Schrödinger LLC NY USA
    • Glide, version 5.7. Schrödinger, LLC, NY, USA (2011
    • (2011) Glide Version 5.7
  • 69
    • 49149147973 scopus 로고
    • Iterative partial equalization of orbital electronegativity: A rapid access to atomic charges
    • Gasteiger J, Marsili M. Iterative partial equalization of orbital electronegativity: a rapid access to atomic charges. Tetrahedron 36, 3219-3228 (1980
    • (1980) Tetrahedron , vol.36 , pp. 3219-3228
    • Gasteiger, J.1    Marsili, M.2
  • 70
    • 47349093653 scopus 로고    scopus 로고
    • Non-nucleoside inhibitors of NS5B polymerase binding to allosteric sites: 3DQSAR and molecular docking studies
    • DOI 10.2174/092986708784638906
    • Cao H, Cao R, Zhang H, Zheng X, Gao D. Non-nucleoside inhibitors of NS5B polymerase binding to allosteric sites: 3D-QSAR and molecular docking studies. Curr. Med. Chem. 15(15), 1462-1477 (2008 (Pubitemid 351997779)
    • (2008) Current Medicinal Chemistry , vol.15 , Issue.15 , pp. 1462-1477
    • Cao, H.1    Cao, R.2    Zhang, H.3    Zheng, X.4    Gaoa, D.5
  • 71
    • 0035025191 scopus 로고    scopus 로고
    • DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases
    • DOI 10.1023/A:1011115820450
    • Ewing TJA, Makino S, Skillman AG, Kuntz ID. DOCK 4.0: search strategies for automated molecular docking of flexible molecule databases. J. Comput. Aid. Mol. Des. 15(5), 411-428 (2001 (Pubitemid 32452109)
    • (2001) Journal of Computer-Aided Molecular Design , vol.15 , Issue.5 , pp. 411-428
    • Ewing, T.J.A.1    Makino, S.2    Skillman, A.G.3    Kuntz, I.D.4
  • 72
    • 33847037381 scopus 로고    scopus 로고
    • Structure-activity relationship (SAR) studies of quinoxalines as novel HCV NS5B RNA-dependent RNA polymerase inhibitors
    • DOI 10.1016/j.bmcl.2006.12.103, PII S0960894X07000248
    • Rong F, Chow S, Yan S, Larson G, Hong Z, Wu J. Structure-activity relationship (SAR) studies of quinoxalines as novel HCV NS5B RNA-dependent RNA polymerase inhibitors. Bioorg. Med. Chem. Lett. 17(6), 1663-1666 (2007 (Pubitemid 46274352)
    • (2007) Bioorganic and Medicinal Chemistry Letters , vol.17 , Issue.6 , pp. 1663-1666
    • Rong, F.1    Chow, S.2    Yan, S.3    Larson, G.4    Hong, Z.5    Wu, J.6
  • 74
    • 78049365437 scopus 로고    scopus 로고
    • Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B
    • LaPlante SR, Gillard JR, Jakalian A et al. Importance of ligand bioactive conformation in the discovery of potent indole-diamide inhibitors of the hepatitis C virus NS5B. J. Am. Chem. Soc. 132(43), 15204-15212 (2010
    • (2010) J. Am. Chem. Soc. , vol.132 , Issue.43 , pp. 15204-15212
    • LaPlante, S.R.1    Gillard, J.R.2    Jakalian, A.3
  • 75
    • 71049150926 scopus 로고    scopus 로고
    • Pyrazolo 1 5-A pyrimidine-based inhibitors of HCV polymerase
    • Popovici-Muller J, Shipps GW, Rosner KE et al. Pyrazolo[1,5-a]pyrimidine- based inhibitors of HCV polymerase. Bioorg. Med. Chem. Lett. 19(22), 6331-6336 (2009
    • (2009) Bioorg. Med. Chem. Lett. , vol.19 , Issue.22 , pp. 6331-6336
    • Popovici-Muller, J.1    Shipps, G.W.2    Rosner, K.E.3
  • 77
    • 68949085097 scopus 로고    scopus 로고
    • Discovery of 4H-pyrazolo[1,5-a]pyrimidin-7- ones as potent inhibitors of hepatitis C virus polymerase
    • Deng Y, Shipps GW Jr, Wang T et al. Discovery of 4H-pyrazolo[1,5-a] pyrimidin-7- ones as potent inhibitors of hepatitis C virus polymerase. Bioorg. Med. Chem. Lett. 19(18), 5363-5367 (2009
    • (2009) Bioorg. Med. Chem. Lett. , vol.19 , Issue.18 , pp. 5363-5367
    • Deng, Y.1    Shipps, Jr.G.W.2    Wang, T.3
  • 78
    • 77954214956 scopus 로고    scopus 로고
    • Structure-based virtual screening synthesis and SAR of novel inhibitors of hepatitis C virus NS5B polymerase
    • Talele TT, Arora P, Kulkarni SS et al. Structure-based virtual screening, synthesis and SAR of novel inhibitors of hepatitis C virus NS5B polymerase. Bioorg. Med. Chem. 18(13), 4630-4638 (2010
    • (2010) Bioorg. Med. Chem. , vol.18 , Issue.13 , pp. 4630-4638
    • Talele, T.T.1    Arora, P.2    Kulkarni, S.S.3
  • 79
    • 33748617118 scopus 로고    scopus 로고
    • Finger loop inhibitors of the HCV NS5B polymerase: Discovery and prospects for new HCV therapy
    • Beaulieu PL. Finger loop inhibitors of the HCVNS5B polymerase: discovery and prospects for new HCV therapy. Curr. Opin. Drug Discov. Devel. 9(5), 618-626 (2006 (Pubitemid 44378830)
    • (2006) Current Opinion in Drug Discovery and Development , vol.9 , Issue.5 , pp. 618-626
    • Beaulieu, P.L.1
  • 82
    • 0029912748 scopus 로고    scopus 로고
    • Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids
    • DOI 10.1021/ja9621760, PII S0002786396021762
    • Jorgensen WL, Maxwell DS, TiradoRives J. Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids. J. Am. Chem. Soc. 118(45), 11225-11236 (1996 (Pubitemid 26399746)
    • (1996) Journal of the American Chemical Society , vol.118 , Issue.45 , pp. 11225-11236
    • Jorgensen, W.L.1    Maxwell, D.S.2    Tirado-Rives, J.3
  • 83
    • 0344778061 scopus 로고
    • Semianalytical treatment of solvation for molecular mechanics and dynamics
    • Still WC, Tempczyk A, Hawley RC, Hendrickson T. Semianalytical treatment of solvation for molecular mechanics and dynamics. J. Am. Chem. Soc. 112(16), 6127-6129 (1990
    • (1990) J. Am. Chem. Soc. , vol.112 , Issue.16 , pp. 6127-6129
    • Still, W.C.1    Tempczyk, A.2    Hawley, R.C.3    Hendrickson, T.4
  • 84
    • 52249111151 scopus 로고    scopus 로고
    • Comparative molecular field analysis CoMFA and comparative molecular similarity indices analysis CoMSIA of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors
    • Lei BL, Du J, Li SY, Liu HX, Ren YY, Yao XJ. Comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) of thiazolone derivatives as hepatitis C virus NS5B polymerase allosteric inhibitors. J. Comput. Aid. Mol. Des. 22(10), 711-725 (2008
    • (2008) J. Comput. Aid. Mol. Des. , vol.22 , Issue.10 , pp. 711-725
    • Lei, B.L.1    Du, J.2    Li, S.Y.3    Liu, H.X.4    Ren, Y.Y.5    Yao, X.J.6
  • 85
    • 66349118604 scopus 로고    scopus 로고
    • Comparative QSAR Studies on the novel series of thiazolones and tetrazole derivatives as HCV NS5B polymerase allosteric inhibitors
    • Singh S. Comparative QSAR Studies on the novel series of thiazolones and tetrazole derivatives as HCV NS5B polymerase allosteric inhibitors. Lett. Drug Des. Disc. 6(4), 286-297 (2009
    • (2009) Lett. Drug Des. Disc. , vol.6 , Issue.4 , pp. 286-297
    • Singh, S.1
  • 87
    • 69249205467 scopus 로고    scopus 로고
    • Identification of allosteric inhibitors blocking the hepatitis C virus polymerase NS5B in the RNA synthesis initiation step
    • Betzi S, Eydoux C, Bussetta C et al. Identification of allosteric inhibitors blocking the hepatitis C virus polymerase NS5B in the RNA synthesis initiation step. Antivir. Res. 84(1), 48-59 (2009
    • (2009) Antivir. Res. , vol.84 , Issue.1 , pp. 48-59
    • Betzi, S.1    Eydoux, C.2    Bussetta, C.3
  • 88
    • 0028454828 scopus 로고
    • The development of a simple empirical scoring function to estimate the binding constant for a protein ligand complex of known 3-dimensional structure
    • Bohm HJ. The development of a simple empirical scoring function to estimate the binding constant for a protein ligand complex of known 3-dimensional structure. J. Comput. Aid. Mol. Des. 8(3), 243-256 (1994
    • (1994) J. Comput. Aid. Mol. Des. , vol.8 , Issue.3 , pp. 243-256
    • Bohm, H.J.1
  • 89
    • 0030599010 scopus 로고    scopus 로고
    • A fast flexible docking method using an incremental construction algorithm
    • DOI 10.1006/jmbi.1996.0477
    • Rarey M, Kramer B, Lengauer T, Klebe G. A fast flexible docking method using an incremental construction algorithm. J. Mol. Biol. 261(3), 470-489 (1996 (Pubitemid 26335901)
    • (1996) Journal of Molecular Biology , vol.261 , Issue.3 , pp. 470-489
    • Rarey, M.1    Kramer, B.2    Lengauer, T.3    Klebe, G.4
  • 90
    • 0032738842 scopus 로고    scopus 로고
    • Evaluation of the FlexX incremental construction algorithm for protein- ligand docking
    • DOI 10.100 2/(SICI)10 97-0134(1999 1101)37:2<2 28::AID-PRO T8>3.0.CO;2-8
    • Kramer B, Rarey M, Lengauer T. Evaluation of the FLEXX incremental construction algorithm for protein-ligand docking. Proteins 37(2), 228-241 (1999 (Pubitemid 29503004)
    • (1999) Proteins: Structure, Function and Genetics , vol.37 , Issue.2 , pp. 228-241
    • Kramer, B.1    Rarey, M.2    Lengauer, T.3
  • 91
    • 0030203710 scopus 로고    scopus 로고
    • Distributed automated docking of flexible ligands to proteins: Parallel applications of AutoDock 2.4
    • Morris GM, Goodsell DS, Huey R, Olson AJ. Distributed automated docking of flexible ligands to proteins: parallel applications of AutoDock 2.4. J. Comput. Aid. Mol. Des.10(4), 293-304 (1996 (Pubitemid 126712824)
    • (1996) Journal of Computer-Aided Molecular Design , vol.10 , Issue.4 , pp. 293-304
    • Morris, G.M.1    Goodsell, D.S.2    Huey, R.3    Olson, A.J.4
  • 93
  • 94
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • DOI 10.1006/jmbi.1996.0897
    • Jones G, Willett P, Glen RC, Leach AR, Taylor R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 267(3), 727-748 (1997 (Pubitemid 27170693)
    • (1997) Journal of Molecular Biology , vol.267 , Issue.3 , pp. 727-748
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 96
    • 33847612920 scopus 로고    scopus 로고
    • Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: Convergence of structure-based drug design and X-ray crystallographic study
    • DOI 10.1016/j.bmcl.2007.01.024, PII S0960894X07000728
    • Yan S, Appleby T, Larson G et al. Thiazolone-acylsulfonamides as novel HCV NS5B polymerase allosteric inhibitors: convergence of structure-based drug design and X-ray crystallographic study. Bioorg. Med. Chem. Lett. 17(7), 1991-1995 (2007 (Pubitemid 46367660)
    • (2007) Bioorganic and Medicinal Chemistry Letters , vol.17 , Issue.7 , pp. 1991-1995
    • Yan, S.1    Appleby, T.2    Larson, G.3    Wu, J.Z.4    Hamatake, R.K.5    Hong, Z.6    Yao, N.7
  • 99
    • 77955419735 scopus 로고    scopus 로고
    • Cyclic amide bioisosterism: Strategic application to the design and synthesis of HCV NS5B polymerase inhibitors
    • Yang H, Hendricks RT, Arora N et al. Cyclic amide bioisosterism: strategic application to the design and synthesis of HCV NS5B polymerase inhibitors. Bioorg. Med. Chem. Lett. 20(15), 4614-4619 (2010
    • (2010) Bioorg. Med. Chem. Lett. , vol.20 , Issue.15 , pp. 4614-4619
    • Yang, H.1    Hendricks, R.T.2    Arora, N.3
  • 100
    • 79959786166 scopus 로고    scopus 로고
    • Schrödinger LLC NY USA
    • Maestro, version 8.5. Schrödinger LLC, NY, USA (2009
    • (2009) Maestro Version 8.5.
  • 102
    • 77953357109 scopus 로고    scopus 로고
    • A cell-based reporter assay for inhibitor screening of hepatitis C virus RNA-dependent RNA polymerase
    • Lee JC, Tseng CK, Chen KJ, Huang KJ, Lin CK, Lin YT. A cell-based reporter assay for inhibitor screening of hepatitis C virus RNA-dependent RNA polymerase. Anal. Biochem. 403(1-2), 52-62 (2010
    • (2010) Anal. Biochem. , vol.403 , Issue.1-2 , pp. 52-62
    • Lee, J.C.1    Tseng, C.K.2    Chen, K.J.3    Huang, K.J.4    Lin, C.K.5    Lin, Y.T.6
  • 103
    • 79959785322 scopus 로고    scopus 로고
    • DS ligand fit
    • San Diego CA USA.
    • DS LigandFit , Accelrys Software Inc., San Diego, CA, USA.
    • Accelrys Software Inc.
  • 104
    • 0037212102 scopus 로고    scopus 로고
    • LigandFit: A novel method for the shape-directed rapid docking of ligands to protein active sites
    • DOI 10.1016/S1093-3263(02)00164-X, PII S109332630200164X
    • Venkatachalam CM, Jiang X, Oldfield T, Waldman M. LigandFit: a novel method for the shape-directed rapid docking of ligands to protein active sites. J. Mol. Graph. Model. 21(4), 289-307 (2003 (Pubitemid 35441326)
    • (2003) Journal of Molecular Graphics and Modelling , vol.21 , Issue.4 , pp. 289-307
    • Venkatachalam, C.M.1    Jiang, X.2    Oldfield, T.3    Waldman, M.4
  • 107
    • 66149087635 scopus 로고    scopus 로고
    • Docking ligands into flexible and solvated macromolecules 3 Impact of input ligand conformation protein flexibility and water molecules on the accuracy of docking programs
    • Corbeil CR, Moitessier N. Docking ligands into flexible and solvated macromolecules. 3. Impact of input ligand conformation, protein flexibility, and water molecules on the accuracy of docking programs. J. Chem. Inf. Model. 49(4), 997-1009 (2009
    • (2009) J. Chem. Inf. Model. , vol.49 , Issue.4 , pp. 997-1009
    • Corbeil, C.R.1    Moitessier, N.2
  • 108
    • 77951993951 scopus 로고    scopus 로고
    • Combining 3-D quantitative structure-activity relationship with ligand based and structure based alignment procedures for in silico screening of new hepatitis C virus NS5B polymerase inhibitors
    • Musmuca I, Caroli A, Mai A, Kaushik-Basu N, Arora P, Ragno R. Combining 3-D quantitative structure-activity relationship with ligand based and structure based alignment procedures for in silico screening of new hepatitis C virus NS5B polymerase inhibitors. J. Chem. Inf. Model. 50(4), 662-676 (2010
    • (2010) J. Chem. Inf. Model. , vol.50 , Issue.4 , pp. 662-676
    • Musmuca, I.1    Caroli, A.2    Mai, A.3    Kaushik-Basu, N.4    Arora, P.5    Ragno, R.6
  • 109
    • 70349932423 scopus 로고    scopus 로고
    • Auto dock 4 and auto dock tools 4: Automated docking with selective receptor flexibility
    • Morris GM, Huey R, Lindstrom W et al. AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility. J. Comput. Chem. 30(16), 2785-2791 (2009
    • (2009) J. Comput. Chem. , vol.30 , Issue.16 , pp. 2785-2791
    • Morris, G.M.1    Huey, R.2    Lindstrom, W.3
  • 110
    • 0842325913 scopus 로고    scopus 로고
    • Ligand-based structural hypotheses for virtual screening
    • DOI 10.1021/jm030520f
    • Jain AN. Ligand-based structural hypotheses for virtual screening. J. Med. Chem. 47(4), 947-961 (2004 (Pubitemid 38176797)
    • (2004) Journal of Medicinal Chemistry , vol.47 , Issue.4 , pp. 947-961
    • Jain, A.N.1
  • 111
    • 66349105264 scopus 로고    scopus 로고
    • Non-nucleoside inhibitors of HCV NS5B polymerase Part 1: Synthetic and computational exploration of the binding modes of benzothiadiazine and 1 4-benzothiazine HCV NS5b polymerase inhibitors
    • Hendricks RT, Fell JB, Blake JF et al. Non-nucleoside inhibitors of HCV NS5B polymerase. Part 1: synthetic and computational exploration of the binding modes of benzothiadiazine and 1,4-benzothiazine HCV NS5b polymerase inhibitors. Bioorg. Med. Chem. Lett. 19(13), 3637-3641 (2009
    • (2009) Bioorg. Med. Chem. Lett. , vol.19 , Issue.13 , pp. 3637-3641
    • Hendricks, R.T.1    Fell, J.B.2    Blake, J.F.3
  • 112
    • 57749098410 scopus 로고    scopus 로고
    • 3-hydroxyisoquinolines as inhibitors of HCV NS5b RNA-dependent RNA polymerase
    • Hendricks RT, Spencer SR, Blake JF et al. 3-hydroxyisoquinolines as inhibitors of HCV NS5b RNA-dependent RNA polymerase. Bioorg. Med. Chem. Lett. 19(2), 410-414 (2009
    • (2009) Bioorg. Med. Chem. Lett. , vol.19 , Issue.2 , pp. 410-414
    • Hendricks, R.T.1    Spencer, S.R.2    Blake, J.F.3
  • 113
    • 84893169025 scopus 로고
    • General atomic and molecular electronic-structure system
    • Schmidt MW, Baldridge KK, Boatz JA et al. General atomic and molecular electronic-structure system. J. Comput. Chem. 14(11), 1347-1363 (1993
    • (1993) J. Comput. Chem. , vol.14 , Issue.11 , pp. 1347-1363
    • Schmidt, M.W.1    Baldridge, K.K.2    Boatz, J.A.3
  • 114
    • 35148878798 scopus 로고    scopus 로고
    • Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure
    • DOI 10.1016/j.bmc.2007.08.036, PII S0968089607007390
    • Melagraki G, Afantitis A, Sarimveis H, Koutentis PA, Markopoulos J, Igglessi- Markopoulou O. Identification of a series of novel derivatives as potent HCV inhibitors by a ligand-based virtual screening optimized procedure. Bioorg. Med. Chem. 15(23), 7237-7247 (2007 (Pubitemid 47539153)
    • (2007) Bioorganic and Medicinal Chemistry , vol.15 , Issue.23 , pp. 7237-7247
    • Melagraki, G.1    Afantitis, A.2    Sarimveis, H.3    Koutentis, P.A.4    Markopoulos, J.5    Igglessi-Markopoulou, O.6
  • 115
    • 84894887900 scopus 로고
    • Computer aided design of experiments
    • Kennard RW, Stone L. Computer aided design of experiments. Technometrics 11, 137-148 (1969
    • (1969) Technometrics , vol.11 , pp. 137-148
    • Kennard, R.W.1    Stone, L.2
  • 116
    • 80051594196 scopus 로고    scopus 로고
    • QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine
    • 10.1007/ s11030-010-9283-9280 Epub ahead of print
    • Pourbasheer E, Riahi S, Ganjali MR, Norouzi P. QSAR study of C allosteric binding site of HCV NS5B polymerase inhibitors by support vector machine. Mol. Div. DOI 10.1007/ s11030-010-9283-9280 (2010) (Epub ahead of print
    • (2010) Mol. Div.
    • Pourbasheer, E.1    Riahi, S.2    Ganjali, M.R.3    Norouzi, P.4
  • 117
    • 70349432390 scopus 로고    scopus 로고
    • QSAR analysis of 1 1-dioxoisothiazole and benzo b thiophene- 1 1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase
    • Chen KX, Xie HY, Li ZG. QSAR analysis of 1,1-dioxoisothiazole and benzo[b]thiophene- 1,1-dioxide derivatives as novel inhibitors of hepatitis C virus NS5B polymerase. Acta Chim. Slov. 56(3), 684-693 (2009
    • (2009) Acta Chim. Slov. , vol.56 , Issue.3 , pp. 684-693
    • Chen, K.X.1    Xie, H.Y.2    Li, Z.G.3
  • 118
    • 73049085993 scopus 로고    scopus 로고
    • 2D-QSAR studies on anthranilic acid derivatives: A novel class of allosteric inhibitors of hepatitis C NS5B polymerase
    • Chen KX, Xie HY, Li ZG. 2D-QSAR studies on anthranilic acid derivatives: a novel class of allosteric inhibitors of hepatitis C NS5B polymerase. Chin. J. Struct. Chem. 28(10), 1217-1225 (2009
    • (2009) Chin. J. Struct. Chem. , vol.28 , Issue.10 , pp. 1217-1225
    • Chen, K.X.1    Xie, H.Y.2    Li, Z.G.3
  • 119
    • 42449130535 scopus 로고    scopus 로고
    • Hepatitis C virus NS5B polymerase: QM MM calculations show the important role of the internal energy in ligand binding
    • Parks JM, Kondru RK, Hu H, Beratan DN, Yang WT. Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding. J Phys. Chem. B. 112(10), 3168-3176 (2008
    • (2008) J Phys. Chem. B. , vol.112 , Issue.10 , pp. 3168-3176
    • Parks, J.M.1    Kondru, R.K.2    Hu, H.3    Beratan, D.N.4    Yang, W.T.5
  • 120
    • 34548086475 scopus 로고    scopus 로고
    • Dual-topology dual-coordinate free-energy simulation using QM MM force field
    • Hu H, Yang WT. Dual-topology/dual-coordinate free-energy simulation using QM/ MM force field. J. Chem. Phys. 123(4), 041102 (2005
    • (2005) J. Chem. Phys. , vol.123 , Issue.4 , pp. 041102
    • Hu, H.1    Yang, W.T.2
  • 121
    • 0037441479 scopus 로고    scopus 로고
    • Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala-Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution
    • DOI 10.1002/prot.10279
    • Hu H, Elstner M, Hermans J. Comparison of a QM/MM force field and molecular mechanics force fields in simulations of alanine and glycine "dipeptides" (Ace-Ala- Nme and Ace-Gly-Nme) in water in relation to the problem of modeling the unfolded peptide backbone in solution. Proteins 50(3), 451-463 (2003 (Pubitemid 36158458)
    • (2003) Proteins: Structure, Function and Genetics , vol.50 , Issue.3 , pp. 451-463
    • Hu, H.1    Elstner, M.2    Hermans, J.3
  • 123
    • 70350347384 scopus 로고    scopus 로고
    • Characterization of aurintricarboxylic acid as a potent hepatitis C virus replicase inhibitor
    • Chen Y, Bopda-Waffo A, Basu A et al. Characterization of aurintricarboxylic acid as a potent hepatitis C virus replicase inhibitor. Antivir. Chem. Chemother. 20(1), 19-36 (2009
    • (2009) Antivir. Chem. Chemother. , vol.20 , Issue.1 , pp. 19-36
    • Chen, Y.1    Bopda-Waffo, A.2    Basu, A.3
  • 124
    • 71049181073 scopus 로고    scopus 로고
    • Discovery of tricyclic 5 6-dihydro-1H-pyridin-2-ones as novel potent and orally bioavailable inhibitors of HCV NS5B polymerase
    • Ruebsam F, Murphy DE, Tran CV et al. Discovery of tricyclic 5,6-dihydro-1H-pyridin-2-ones as novel, potent, and orally bioavailable inhibitors of HCV NS5B polymerase. Bioorg. Med. Chem. Lett. 19(22), 6404-6412 (2009
    • (2009) Bioorg. Med. Chem. Lett. , vol.19 , Issue.22 , pp. 6404-6412
    • Ruebsam, F.1    Murphy, D.E.2    Tran, C.V.3
  • 125
    • 69949100801 scopus 로고    scopus 로고
    • Non-nucleoside inhibitors of HCV polymerase NS5B Part 3: Synthesis and optimization studies of benzothiazine-substituted tetramic acids
    • de Vicente J, Hendricks RT, Smith DB et al. Non-nucleoside inhibitors of HCV polymerase NS5B. Part 3: synthesis and optimization studies of benzothiazine-substituted tetramic acids. Bioor. Med. Chem. Lett. 19(19), 5648-5651 (2009
    • (2009) Bioor. Med. Chem. Lett. , vol.19 , Issue.19 , pp. 5648-5651
    • De Vicente, J.1    Hendricks, R.T.2    Smith, D.B.3
  • 126
    • 69949092178 scopus 로고    scopus 로고
    • Non-nucleoside inhibitors of HCV polymerase NS5B Part 4: Structure-based design syn thesis and biological evaluation of benzo d isothiazole-1 1-dioxides
    • de Vicente J, Hendricks RT, Smith DB et al. Non-nucleoside inhibitors of HCV polymerase NS5B. Part 4: structure-based design, synthesis, and biological evaluation of benzo[d]isothiazole-1,1-dioxides. Bioorg. Med. Chem. Lett. 19(19), 5652-5656 (2009
    • (2009) Bioorg. Med. Chem. Lett. , vol.19 , Issue.19 , pp. 5652-5656
    • De Vicente, J.1    Hendricks, R.T.2    Smith, D.B.3
  • 127
    • 67650763062 scopus 로고    scopus 로고
    • Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase
    • Vandyck K, Cummings MD, Nyanguile O et al. Structure-based design of a benzodiazepine scaffold yields a potent allosteric inhibitor of hepatitis C NS5B RNA polymerase. J. Med. Chem. 52(14), 4099-4102 (2009
    • (2009) J. Med. Chem. , vol.52 , Issue.14 , pp. 4099-4102
    • Vandyck, K.1    Cummings, M.D.2    Nyanguile, O.3
  • 128
    • 84986437005 scopus 로고
    • Macromodel - an integrated software system for modeling organic and bioorganic molecules using molecular mechanics
    • Mohamadi F, Richards NGJ, Guida WC et al. Macromodel - an integrated software system for modeling organic and bioorganic molecules using molecular mechanics. J. Comput. Chem. 11(4), 440-467 (1990
    • (1990) J. Comput. Chem. , vol.11 , Issue.4 , pp. 440-467
    • Mohamadi, F.1    Richards, N.G.J.2    Guida, W.C.3
  • 129
    • 77649106809 scopus 로고    scopus 로고
    • 1a 1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
    • Nyanguile O, Devogelaere B, Vijgen L et al. 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus. J. Virol. 84(6), 2923-2934 (2010
    • (2010) J. Virol. , vol.84 , Issue.6 , pp. 2923-2934
    • Nyanguile, O.1    Devogelaere, B.2    Vijgen, L.3
  • 130
    • 0033539482 scopus 로고    scopus 로고
    • Crystal structure of the RNA-dependent RNA polymerase of hepatitis C virus
    • USA
    • Bressanelli S, Tomei L, Roussel A et al. Crystal structure of the RNA-dependent RNA polymerase of hepatitis C virus. Proc. Natl Acad. Sci. USA 96(23), 13034-13039 (1999
    • (1999) Proc. Natl Acad. Sci. , vol.96 , Issue.23 , pp. 13034-13039
    • Bressanelli, S.1    Tomei, L.2    Roussel, A.3
  • 131
    • 64349084266 scopus 로고    scopus 로고
    • Identification of novel inhibitors of HCV RNA-dependent RNA polymerase by pharmacophore-based virtual screening and in vitro evaluation
    • Ryu K, Kim ND, Choi SI et al. Identification of novel inhibitors of HCV RNA-dependent RNA polymerase by pharmacophore-based virtual screening and in vitro evaluation. Bioorg. Med. Chem. 17(8), 2975-2982 (2009
    • (2009) Bioorg. Med. Chem. , vol.17 , Issue.8 , pp. 2975-2982
    • Ryu, K.1    Kim, N.D.2    Choi, S.I.3
  • 132
    • 71349084497 scopus 로고    scopus 로고
    • Insight into ligand selectivity in HCV NS5B polymerase: Molecular dynamics simulations free energy decomposition and docking
    • Li T, Froeyen M, Herdewijn P. Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking. J. Mol. Model. 16(1), 49-59 (2009
    • (2009) J. Mol. Model. , vol.16 , Issue.1 , pp. 49-59
    • Li, T.1    Froeyen, M.2    Herdewijn, P.3
  • 133
    • 77955650684 scopus 로고    scopus 로고
    • Studies of benzothiadiazine derivatives as hepatitis C virus NS5B polymerase inhibitors using 3D-QSAR molecular docking and molecular dynamics
    • Wang X, Yang W, Xu X, Zhang H, Li Y, Wang Y. Studies of benzothiadiazine derivatives as hepatitis C virus NS5B polymerase inhibitors using 3D-QSAR, molecular docking and molecular dynamics. Curr. Med. Chem. 17(25), 2788-2803 (2010
    • (2010) Curr. Med. Chem. , vol.17 , Issue.25 , pp. 2788-2803
    • Wang, X.1    Yang, W.2    Xu, X.3    Zhang, H.4    Li, Y.5    Wang, Y.6
  • 136
    • 79959800181 scopus 로고    scopus 로고
    • 3D-QSAR Knn MFA study on thiouracil derivatives as hepatitis C virus inhibitors
    • Patil VM, Gupta SP, Samanta S, Neeraj M. 3D-QSAR Knn MFA study on thiouracil derivatives as hepatitis C virus inhibitors. Med. Chem. Res. 19, S98 (2010
    • (2010) Med. Chem. Res. , vol.19
    • Patil, V.M.1    Gupta, S.P.2    Samanta, S.3    Neeraj, M.4
  • 138
    • 79955574923 scopus 로고    scopus 로고
    • version 1.2r3pre Schrödinger LLC NY USA
    • PyMOL Molecular Graphics System, version 1.2r3pre. Schrödinger, LLC, NY, USA.
    • PyMOL Molecular Graphics System
  • 139
    • 79959809974 scopus 로고    scopus 로고
    • version 12.00. Advanced Chemistry Development Inc Toronto ON Canada
    • ACD/ChemSketch, version 12.00. Advanced Chemistry Development, Inc, Toronto, ON, Canada (2010).
    • (2010) ACD Chem. Sketch


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.