메뉴 건너뛰기




Volumn 49, Issue 5, 2006, Pages 1576-1584

Identification of novel parasitic cysteine protease inhibitors by use of virtual screening. 2. The available chemical directory

Author keywords

[No Author keywords available]

Indexed keywords

AMPHOTERICIN B; ANTIPARASITIC AGENT; ARTEMISININ; CYSTEINE PROTEINASE; CYSTEINE PROTEINASE INHIBITOR; FALCIPAIN 2; FALCIPAIN 3; PENTAMIDINE; UNCLASSIFIED DRUG;

EID: 33644854957     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0505765     Document Type: Article
Times cited : (79)

References (48)
  • 1
    • 0036882393 scopus 로고    scopus 로고
    • Human and parasitic papain-like cysteine proteases: Their role in physiology and pathology and recent developments in inhibitor design
    • Lecaille, F.; Kaleta, J.; Bromme, D. Human and parasitic papain-like cysteine proteases: their role in physiology and pathology and recent developments in inhibitor design. Chem. Rev. 2002, 102, 4459-4488.
    • (2002) Chem. Rev. , vol.102 , pp. 4459-4488
    • Lecaille, F.1    Kaleta, J.2    Bromme, D.3
  • 2
    • 0034985011 scopus 로고    scopus 로고
    • Parasite systematics in the 21st century: Opportunities and obstacles
    • Brooks, D. R.; Hoberg, E. P. Parasite systematics in the 21st century: opportunities and obstacles. Trends Parasitol. 2001, 17, 273-275.
    • (2001) Trends Parasitol. , vol.17 , pp. 273-275
    • Brooks, D.R.1    Hoberg, E.P.2
  • 3
    • 0032781317 scopus 로고    scopus 로고
    • Development of cysteine protease inhibitors as chemotherapy for parasitic diseases: Insights on safety, target validation, and mechanism of action
    • McKerrow, J. H. Development of cysteine protease inhibitors as chemotherapy for parasitic diseases: insights on safety, target validation, and mechanism of action. Int. J. Parasitol. 1999, 29, 833-837.
    • (1999) Int. J. Parasitol. , vol.29 , pp. 833-837
    • McKerrow, J.H.1
  • 4
    • 0033982585 scopus 로고    scopus 로고
    • Development of vaccines against human parasitic diseases: Tools, current status and perspectives
    • Abath, F. G. Development of vaccines against human parasitic diseases: tools, current status and perspectives. Expert Opin. Invest. Drugs 2000, 9, 301-310.
    • (2000) Expert Opin. Invest. Drugs , vol.9 , pp. 301-310
    • Abath, F.G.1
  • 5
    • 33644865117 scopus 로고    scopus 로고
    • World Health Organization: Geneva, Switzerland
    • WHO World Malaria Report; World Health Organization: Geneva, Switzerland, 2005.
    • (2005) WHO World Malaria Report
  • 7
  • 8
    • 0005654437 scopus 로고    scopus 로고
    • Fact Sheet Number 116: World Health Organization: Geneva, Switzerland
    • The Leishmaniasis and Leishmania/HIV Co-Infections. Fact Sheet Number 116: World Health Organization: Geneva, Switzerland, 2000.
    • (2000) The Leishmaniasis and Leishmania/HIV Co-Infections
  • 9
    • 0036178381 scopus 로고    scopus 로고
    • Cysteine proteases of parasitic organisms
    • Sajid, M.; McKerrow, J. H. Cysteine proteases of parasitic organisms. Mol. Biochem. Parasitol. 2002, 120, 1-21.
    • (2002) Mol. Biochem. Parasitol. , vol.120 , pp. 1-21
    • Sajid, M.1    McKerrow, J.H.2
  • 10
    • 0036679896 scopus 로고    scopus 로고
    • Recent advances in the synthesis, design and selection of cysteine protease inhibitors
    • Hernandez, A. A.; Roush, W. R. Recent advances in the synthesis, design and selection of cysteine protease inhibitors. Curr. Opin. Chem. Biol. 2002, 6., 459-465.
    • (2002) Curr. Opin. Chem. Biol. , vol.6 , pp. 459-465
    • Hernandez, A.A.1    Roush, W.R.2
  • 11
    • 0034666133 scopus 로고    scopus 로고
    • Characterization of native and recombinant falcipain-2, a principal trophozoite cysteine protease and essential hemoglobinase of Plasmodium falciparum
    • Shenai, B. R.; Sijwali, P. S.; Singh., A.; Rosenthal, P. J. Characterization of native and recombinant falcipain-2, a principal trophozoite cysteine protease and essential hemoglobinase of Plasmodium falciparum. J. Biol. Chem. 2000, 275, 29000-29010.
    • (2000) J. Biol. Chem. , vol.275 , pp. 29000-29010
    • Shenai, B.R.1    Sijwali, P.S.2    Singh, A.3    Rosenthal, P.J.4
  • 12
    • 0035644195 scopus 로고    scopus 로고
    • Expression and characterization of the Plasmodium falciparum haemoglobinase falcipain-3
    • Sijwali, P. S.; Shenai, B. R.; Gut, J.; Singh, A.; Rosenthal, P. J. Expression and characterization of the Plasmodium falciparum haemoglobinase falcipain-3. Biochem. J. 2001, 360, 481-489.
    • (2001) Biochem. J. , vol.360 , pp. 481-489
    • Sijwali, P.S.1    Shenai, B.R.2    Gut, J.3    Singh, A.4    Rosenthal, P.J.5
  • 13
    • 10644241872 scopus 로고    scopus 로고
    • Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database
    • Desai, P. V.; Patny, A.; Sabnis, Y.; Tekwani, B.; Gut, J.; Rosenthal, P.; Srivastava, A.; Avery, M. Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database. J. Med. Chem. 2004, 47, 6609-6615.
    • (2004) J. Med. Chem. , vol.47 , pp. 6609-6615
    • Desai, P.V.1    Patny, A.2    Sabnis, Y.3    Tekwani, B.4    Gut, J.5    Rosenthal, P.6    Srivastava, A.7    Avery, M.8
  • 14
    • 1842533231 scopus 로고    scopus 로고
    • Gene disruption confirms a critical role for the cysteine protease falcipain-2 in hemoglobin hydrolysis by Plasmodium falciparum
    • Sijwali, P. S.; Rosenthal, P. J. Gene disruption confirms a critical role for the cysteine protease falcipain-2 in hemoglobin hydrolysis by Plasmodium falciparum. Proc. Natl. Acad. Sci. U.S.A. 2004. 101, 4384-4389.
    • (2004) Proc. Natl. Acad. Sci. U.S.A. , vol.101 , pp. 4384-4389
    • Sijwali, P.S.1    Rosenthal, P.J.2
  • 16
  • 17
    • 0032541311 scopus 로고    scopus 로고
    • Cysteine protease inhibitors cure an experimental Trypanosoma cruzi infection
    • Engel, J. C.; Doyle, P. S.; Hsieh, I.; McKerrow, J. H. Cysteine protease inhibitors cure an experimental Trypanosoma cruzi infection. J. Exp. Med. 1998, 188, 725-734.
    • (1998) J. Exp. Med. , vol.188 , pp. 725-734
    • Engel, J.C.1    Doyle, P.S.2    Hsieh, I.3    McKerrow, J.H.4
  • 18
    • 0034628448 scopus 로고    scopus 로고
    • Protease inhibitors: Current status and future prospects
    • Leung, D.; Abbenante, G.; Fairlie, D. P. Protease inhibitors: current status and future prospects. J. Med. Chem. 2000, 43, 305-341.
    • (2000) J. Med. Chem. , vol.43 , pp. 305-341
    • Leung, D.1    Abbenante, G.2    Fairlie, D.P.3
  • 19
    • 0037203970 scopus 로고    scopus 로고
    • Identification of potent and selective mechanism-based inhibitors of the cysteine protease cruzain using solid-phase parallel synthesis
    • Huang, L.; Lee, A.; Ellman, J. A. Identification of potent and selective mechanism-based inhibitors of the cysteine protease cruzain using solid-phase parallel synthesis. J. Med. Chem. 2002, 45, 676-684.
    • (2002) J. Med. Chem. , vol.45 , pp. 676-684
    • Huang, L.1    Lee, A.2    Ellman, J.A.3
  • 21
    • 0037447948 scopus 로고    scopus 로고
    • Structure-based approach to falcipain-2 inhibitors: Synthesis and biological evaluation of 1,6,7-trisubstituted dihydroisoquinolines and isoquinolines
    • Batra, S.; Sabnis, Y. A.; Rosenthal, P. J.; Avery, M. A. Structure-based approach to falcipain-2 inhibitors: synthesis and biological evaluation of 1,6,7-trisubstituted dihydroisoquinolines and isoquinolines. Bioorg. Med. Chem. 2003, 11, 2293-2299.
    • (2003) Bioorg. Med. Chem. , vol.11 , pp. 2293-2299
    • Batra, S.1    Sabnis, Y.A.2    Rosenthal, P.J.3    Avery, M.A.4
  • 22
    • 16244370734 scopus 로고    scopus 로고
    • Design, synthesis and anti-plasmodial evaluation in vitro of new 4-aminoquinoline isatin derivatives
    • Chiyanzu, I.; Clarkson, C.; Smith, P. J.; Lehman, J.; Gut, J.; Rosenthal, P. J.; Chibale, K. Design, synthesis and anti-plasmodial evaluation in vitro of new 4-aminoquinoline isatin derivatives. Bioorg. Med. Chem. 2005, 13, 3249-3261.
    • (2005) Bioorg. Med. Chem. , vol.13 , pp. 3249-3261
    • Chiyanzu, I.1    Clarkson, C.2    Smith, P.J.3    Lehman, J.4    Gut, J.5    Rosenthal, P.J.6    Chibale, K.7
  • 23
    • 0141627969 scopus 로고    scopus 로고
    • Synthesis and evaluation of isatins and thiosemicarbazone derivatives against cruzain, falcipain-2 and rhodesain
    • Chiyanzu, I.; Hansell, E.; Gut, J.; Rosenthal, P. J.; McKerrow, J. H.; Chibale, K. Synthesis and evaluation of isatins and thiosemicarbazone derivatives against cruzain, falcipain-2 and rhodesain. Bioorg. Med. Chem. Lett. 2003, 13, 3527-3530.
    • (2003) Bioorg. Med. Chem. Lett. , vol.13 , pp. 3527-3530
    • Chiyanzu, I.1    Hansell, E.2    Gut, J.3    Rosenthal, P.J.4    McKerrow, J.H.5    Chibale, K.6
  • 25
    • 2542533103 scopus 로고    scopus 로고
    • Synthesis and structure-activity relationships of parasiticidal thiosemicarbazone cysteine protease inhibitors against Plasmodium falciparum. Trypanosoma brucei, and Trypanosoma cruzi
    • Greenbaum, D. C.; Mackey, Z.; Hansell, E.; Doyle, P.; Gut, J.; Caffrey, C. R.; Lehrman, J.; Rosenthal, P. J.; McKerrow, J. H.; Chibale, K. Synthesis and structure-activity relationships of parasiticidal thiosemicarbazone cysteine protease inhibitors against Plasmodium falciparum. Trypanosoma brucei, and Trypanosoma cruzi. J. Med. Chem. 2004, 47, 3212-3219.
    • (2004) J. Med. Chem. , vol.47 , pp. 3212-3219
    • Greenbaum, D.C.1    Mackey, Z.2    Hansell, E.3    Doyle, P.4    Gut, J.5    Caffrey, C.R.6    Lehrman, J.7    Rosenthal, P.J.8    McKerrow, J.H.9    Chibale, K.10
  • 26
    • 0036244780 scopus 로고    scopus 로고
    • Homology modeling of falcipain-2: Validation, de novo ligand design and synthesis of novel inhibitors
    • Sabnis, Y.; Rosenthal, P. J.; Desai, P.; Avery, M. A. Homology modeling of falcipain-2: validation, de novo ligand design and synthesis of novel inhibitors. J. Biomol. Struct. Dyn. 2002,19, 765-774.
    • (2002) J. Biomol. Struct. Dyn. , vol.19 , pp. 765-774
    • Sabnis, Y.1    Rosenthal, P.J.2    Desai, P.3    Avery, M.A.4
  • 27
    • 0036835142 scopus 로고    scopus 로고
    • Proteinases of Trypanosoma cruzi: Potential targets for the chemotherapy of Changas desease
    • Cazzulo, J. J. Proteinases of Trypanosoma cruzi: potential targets for the chemotherapy of Changas desease. Curr. Top. Med. Chem. 2002, 2, 1261-1271.
    • (2002) Curr. Top. Med. Chem. , vol.2 , pp. 1261-1271
    • Cazzulo, J.J.1
  • 28
    • 0034662749 scopus 로고    scopus 로고
    • A target within the target: Probing cruzain's PI′ site to define structural determinants for the Chagas' disease protease
    • Brinen, L. S.; Harwell, E.; Cheng, J.; Roush, W. R.; McKerrow, J. H.; Fletterick, R. J. A target within the target: probing cruzain's PI′ site to define structural determinants for the Chagas' disease protease. Struct. Folding Des. 2000, 8, 831-840.
    • (2000) Struct. Folding Des. , vol.8 , pp. 831-840
    • Brinen, L.S.1    Harwell, E.2    Cheng, J.3    Roush, W.R.4    McKerrow, J.H.5    Fletterick, R.J.6
  • 29
    • 0037370645 scopus 로고    scopus 로고
    • Probing the structure of falcipain-3, a cysteine protease from Plasmodium falciparum: Comparative protein modeling and docking studies
    • Sabnis, Y. A.; Desai, P. V.; Rosenthal, P. J.; Avery, M. A. Probing the structure of falcipain-3, a cysteine protease from Plasmodium falciparum: comparative protein modeling and docking studies. Protein Sci. 2003, 12, 501-509.
    • (2003) Protein Sci. , vol.12 , pp. 501-509
    • Sabnis, Y.A.1    Desai, P.V.2    Rosenthal, P.J.3    Avery, M.A.4
  • 30
    • 0035416126 scopus 로고    scopus 로고
    • High-throughput docking for lead generation
    • Abagyan, R.; Totrov, M. High-throughput docking for lead generation. Curr. Opin. Chem. Biol. 2001, 5, 375-382.
    • (2001) Curr. Opin. Chem. Biol. , vol.5 , pp. 375-382
    • Abagyan, R.1    Totrov, M.2
  • 31
    • 0034649618 scopus 로고    scopus 로고
    • Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations
    • Bissantz, C.; Folkers, G.; Rognan, D. Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations. J. Med. Chem. 2000, 43, 4759-4767.
    • (2000) J. Med. Chem. , vol.43 , pp. 4759-4767
    • Bissantz, C.1    Folkers, G.2    Rognan, D.3
  • 33
    • 33644869396 scopus 로고    scopus 로고
    • Elsevier MDL. http://www.md1.com.
  • 34
    • 0031552362 scopus 로고    scopus 로고
    • Development and validation of a genetic algorithm for flexible docking
    • Jones, G.; Willett, P.; Glen, R. C.; Leach, A. R.; Taylor, R. Development and validation of a genetic algorithm for flexible docking. J. Mol. Biol. 1997, 267, 727-748.
    • (1997) J. Mol. Biol. , vol.267 , pp. 727-748
    • Jones, G.1    Willett, P.2    Glen, R.C.3    Leach, A.R.4    Taylor, R.5
  • 36
    • 0025786856 scopus 로고
    • The origin of multiply sigmoid curves of pH-dependence. The partitioning of groups among titration pK values
    • Dixon, H. B.; Clarke, S. D.; Smith, G. A.; Carne, T. K. The origin of multiply sigmoid curves of pH-dependence. The partitioning of groups among titration pK values. Biochem. J. 1991, 278 (Part I). 279-284.
    • (1991) Biochem. J. , vol.278 , Issue.PART I , pp. 279-284
    • Dixon, H.B.1    Clarke, S.D.2    Smith, G.A.3    Carne, T.K.4
  • 37
    • 0141923634 scopus 로고    scopus 로고
    • Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes
    • Fornabaio, M.; Cozzini, P.; Mozzarelli, A.; Abraham. D. J.; Kellogg, G. E. Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 2. Computational titration and pH effects in molecular models of neuraminidase-inhibitor complexes. J. Med. Chem. 2003, 46, 4487-4500.
    • (2003) J. Med. Chem. , vol.46 , pp. 4487-4500
    • Fornabaio, M.1    Cozzini, P.2    Mozzarelli, A.3    Abraham, D.J.4    Kellogg, G.E.5
  • 38
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; LombardoDominy, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Delivery Rev. 1997, 23, 3-25.
    • (1997) Adv. Drug Delivery Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardodominy, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 39
    • 16344389354 scopus 로고    scopus 로고
    • The evolution of synthetic oral drug properties
    • Proudfoot, J. R. The evolution of synthetic oral drug properties. Bioorg. Med. Chem. Lett. 2005, 15, 1087-1090.
    • (2005) Bioorg. Med. Chem. Lett. , vol.15 , pp. 1087-1090
    • Proudfoot, J.R.1
  • 40
    • 0030137662 scopus 로고    scopus 로고
    • Identification of common functional configurations among molecules
    • Barnum, D.; Greene, J.; Smellie, A.; Sprague, P. Identification of common functional configurations among molecules. J. Chem. Inf. Comput. Sci. 1996, 36, 563-571.
    • (1996) J. Chem. Inf. Comput. Sci. , vol.36 , pp. 563-571
    • Barnum, D.1    Greene, J.2    Smellie, A.3    Sprague, P.4
  • 41
  • 42
    • 0029783934 scopus 로고    scopus 로고
    • Neighborhood behavior: A useful concept for validation of "molecular diversity" descriptors
    • Patterson, D. E.; Cramer, R. D.; Ferguson, A. M.; Clark, R. D.; Weinberger, L. E. Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. J. Med. Chem. 1996, 39, 3049-3059.
    • (1996) J. Med. Chem. , vol.39 , pp. 3049-3059
    • Patterson, D.E.1    Cramer, R.D.2    Ferguson, A.M.3    Clark, R.D.4    Weinberger, L.E.5
  • 43
    • 0027818526 scopus 로고
    • Purification of the major cysteine proteinase (cruzipain) from Trypanosoma cruzi by affinity chromatography
    • Labriola, C.; Sousa, M.; Cazzulo, J. J. Purification of the major cysteine proteinase (cruzipain) from Trypanosoma cruzi by affinity chromatography. Biol. Res. 1993, 26, 101-107.
    • (1993) Biol. Res. , vol.26 , pp. 101-107
    • Labriola, C.1    Sousa, M.2    Cazzulo, J.J.3
  • 44
    • 0033991437 scopus 로고    scopus 로고
    • A simple colorimetric method to screen drug cytotoxicity against Leishmania using the dye alamar blue
    • Mikus, J.; Steverding, D. A simple colorimetric method to screen drug cytotoxicity against Leishmania using the dye alamar blue. Parasitol. Int. 2000, 48, 265-269.
    • (2000) Parasitol. Int. , vol.48 , pp. 265-269
    • Mikus, J.1    Steverding, D.2
  • 45
    • 0025784808 scopus 로고
    • Cytotoxicity of T-2 toxin and its metabolites determined with the neutral red cell viability assay
    • Babich, H.; Borenfreund, E. Cytotoxicity of T-2 toxin and its metabolites determined with the neutral red cell viability assay. Appl. Environ. Microbiol. 1991, 57, 2101-2103.
    • (1991) Appl. Environ. Microbiol. , vol.57 , pp. 2101-2103
    • Babich, H.1    Borenfreund, E.2
  • 46
    • 0030841381 scopus 로고    scopus 로고
    • Structural determinants of specificity in the cysteine protease cruzain
    • Gillmor, S. A.; Craik, C. S.; Fletterick, R. J. Structural determinants of specificity in the cysteine protease cruzain. Protein Sci. 1997, 6, 1603-1611.
    • (1997) Protein Sci. , vol.6 , pp. 1603-1611
    • Gillmor, S.A.1    Craik, C.S.2    Fletterick, R.J.3
  • 47
    • 20144369541 scopus 로고    scopus 로고
    • Virtual screening for beta-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228
    • Polgar, T.; Keseru, G. M. Virtual screening for beta-secretase (BACE1) inhibitors reveals the importance of protonation states at Asp32 and Asp228. J. Med. Chem. 2005, 48, 3749-3755.
    • (2005) J. Med. Chem. , vol.48 , pp. 3749-3755
    • Polgar, T.1    Keseru, G.M.2
  • 48
    • 13944255377 scopus 로고    scopus 로고
    • Structure-based drug discovery using GPCR homology modeling: Successful virtual screening for antagonists of the alpha1A adrenergic receptor
    • Evers, A.; Klabunde, T. Structure-based drug discovery using GPCR homology modeling: successful virtual screening for antagonists of the alpha1A adrenergic receptor. J. Med. Chem. 2005, 48, 1088-1097.
    • (2005) J. Med. Chem. , vol.48 , pp. 1088-1097
    • Evers, A.1    Klabunde, T.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.