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Volumn 80, Issue 1, 2012, Pages 38-45

Identification In Silico and In Vitro of Novel Trypanosomicidal Drug-Like Compounds

Author keywords

Anti epimastigote elimination; Atom based bilinear indices; Cytotoxicity; Trypanosoma cruzi; Trypanosomicidal; Virtual screening

Indexed keywords

ANTITRYPANOSOMAL AGENT; CRIS 105; CRIS 109; CRIS 110; CRIS 111; CRIS 112; CRIS 116; CRIS 119; CRIS 130; CRIS 131; CRIS 135; CRIS 140; CRIS 141; CRIS 142; CRIS 143; CRIS 147; CRIS 148; CRIS 149; CRIS 153; NIFURTIMOX; UNCLASSIFIED DRUG;

EID: 84862122369     PISSN: 17470277     EISSN: 17470285     Source Type: Journal    
DOI: 10.1111/j.1747-0285.2012.01378.x     Document Type: Article
Times cited : (23)

References (47)
  • 2
    • 0037130297 scopus 로고    scopus 로고
    • Inhibitors of dihydrofolate reductase in leishmania and trypanosomes
    • Gilbert I.H. (2002) Inhibitors of dihydrofolate reductase in leishmania and trypanosomes. Biochim Biophys Acta;1587:249-257.
    • (2002) Biochim Biophys Acta , vol.1587 , pp. 249-257
    • Gilbert, I.H.1
  • 5
    • 84862139161 scopus 로고    scopus 로고
    • Health in the Americas 2007
    • PAHO. Regional s.a.t.p., editor. Washington, DC: Pan American Health Organization
    • PAHO (2007) Health in the Americas 2007. In: Regional s.a.t.p., editor. Health in the Americas 2007. Washington, DC: Pan American Health Organization, p. 1-3.
    • (2007) Health in the Americas 2007 , pp. 1-3
  • 6
    • 23844453815 scopus 로고    scopus 로고
    • Diagnóstico y tratamiento de la Enfermedad de Chagas importada
    • Gascón J. (2005) Diagnóstico y tratamiento de la Enfermedad de Chagas importada. Med Clín;125:230-235.
    • (2005) Med Clín , vol.125 , pp. 230-235
    • Gascón, J.1
  • 7
    • 77953023715 scopus 로고    scopus 로고
    • Chagas disease in Spain, the United States and other non-endemic countries
    • Gascon J., Bern C., Pinazo M.-J. (2010) Chagas disease in Spain, the United States and other non-endemic countries. Acta Trop;115:22-27.
    • (2010) Acta Trop , vol.115 , pp. 22-27
    • Gascon, J.1    Bern, C.2    Pinazo, M.-J.3
  • 8
    • 77953028103 scopus 로고    scopus 로고
    • Chagas disease: a Latin American health problem becoming a world health problem
    • Schmunis G.A., Yadon Z.E. (2010) Chagas disease: a Latin American health problem becoming a world health problem. Acta Trop;115:14-21.
    • (2010) Acta Trop , vol.115 , pp. 14-21
    • Schmunis, G.A.1    Yadon, Z.E.2
  • 10
    • 0035468745 scopus 로고    scopus 로고
    • Clinical and epidemiological aspects of Chagas disease
    • Prata A. (2001) Clinical and epidemiological aspects of Chagas disease. Lancet Infect Dis;1:92-100.
    • (2001) Lancet Infect Dis , vol.1 , pp. 92-100
    • Prata, A.1
  • 11
    • 0036835130 scopus 로고    scopus 로고
    • Chemotherapy of Chagas' disease: status and new developments
    • Cerecetto H., Gonzalez M. (2002) Chemotherapy of Chagas' disease: status and new developments. Curr Top Med Chem;2:1187-1213.
    • (2002) Curr Top Med Chem , vol.2 , pp. 1187-1213
    • Cerecetto, H.1    Gonzalez, M.2
  • 12
    • 51149091689 scopus 로고    scopus 로고
    • Activity of a hydroxybibenzyl bryophyte constituent against Leishmania spp. and Trypanosoma cruzi: in silico, in vitro and in vivo activity studies
    • Roldos V., Nakayama H., Rolón M., Montero-Torres A., Trucco F., Torres S. et al. (2008) Activity of a hydroxybibenzyl bryophyte constituent against Leishmania spp. and Trypanosoma cruzi: in silico, in vitro and in vivo activity studies. Eur J Med Chem;43:1797-1807.
    • (2008) Eur J Med Chem , vol.43 , pp. 1797-1807
    • Roldos, V.1    Nakayama, H.2    Rolón, M.3    Montero-Torres, A.4    Trucco, F.5    Torres, S.6
  • 13
    • 0036234361 scopus 로고    scopus 로고
    • Chemotherapy of Chagas disease
    • Urbina J.A. (2002) Chemotherapy of Chagas disease. Curr Pharm Des;8:287-295.
    • (2002) Curr Pharm Des , vol.8 , pp. 287-295
    • Urbina, J.A.1
  • 15
    • 72249097281 scopus 로고    scopus 로고
    • Neglected tropical diseases: multi-target-directed ligands in the search for novel lead candidates against Trypanosoma and Leishmania
    • Cavalli A., Bolognesi M.L. (2009) Neglected tropical diseases: multi-target-directed ligands in the search for novel lead candidates against Trypanosoma and Leishmania. J Med Chem;52:7339-7359.
    • (2009) J Med Chem , vol.52 , pp. 7339-7359
    • Cavalli, A.1    Bolognesi, M.L.2
  • 16
    • 0037374498 scopus 로고    scopus 로고
    • The price of innovation: new estimates of drug development costs
    • DiMasi J.A., Hansen R.W., Grabowski H.G. (2003) The price of innovation: new estimates of drug development costs. J Health Econ;22:151-185.
    • (2003) J Health Econ , vol.22 , pp. 151-185
    • DiMasi, J.A.1    Hansen, R.W.2    Grabowski, H.G.3
  • 17
    • 12344279256 scopus 로고    scopus 로고
    • Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": application to QSPR/QSAR studies of organic compounds
    • Marrero-Ponce Y., Castillo-Garit J.A., Torrens F., Romero-Zaldivar V., Castro E. (2004) Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": application to QSPR/QSAR studies of organic compounds. Molecules;9:1100-1123.
    • (2004) Molecules , vol.9 , pp. 1100-1123
    • Marrero-Ponce, Y.1    Castillo-Garit, J.A.2    Torrens, F.3    Romero-Zaldivar, V.4    Castro, E.5
  • 19
    • 33845911522 scopus 로고    scopus 로고
    • Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals
    • Marrero-Ponce Y., Torrens F., Alvarado Y.J., Rotondo R. (2006) Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals. J Comput Aided Mol Des;20:685-701.
    • (2006) J Comput Aided Mol Des , vol.20 , pp. 685-701
    • Marrero-Ponce, Y.1    Torrens, F.2    Alvarado, Y.J.3    Rotondo, R.4
  • 23
    • 48549086653 scopus 로고    scopus 로고
    • Estimation of ADME properties in drug discovery: predicting caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices
    • Castillo-Garit J.A., Marrero-Ponce Y., Torrens F., García-Domenech R. (2008) Estimation of ADME properties in drug discovery: predicting caco-2 cell permeability using atom-based stochastic and non-stochastic linear indices. J Pharm Sci;97: 1946-1976.
    • (2008) J Pharm Sci , vol.97 , pp. 1946-1976
    • Castillo-Garit, J.A.1    Marrero-Ponce, Y.2    Torrens, F.3    García-Domenech, R.4
  • 24
    • 73749086004 scopus 로고    scopus 로고
    • Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis
    • Castillo-Garit J.A., Vega M.C., Rolon M., Marrero-Ponce Y., Kouznetsov V., Torres D.F. et al. (2010) Computational discovery of novel trypanosomicidal drug-like chemicals by using bond-based non-stochastic and stochastic quadratic maps and linear discriminant analysis. Eur J Pharm Sci;39:30-36.
    • (2010) Eur J Pharm Sci , vol.39 , pp. 30-36
    • Castillo-Garit, J.A.1    Vega, M.C.2    Rolon, M.3    Marrero-Ponce, Y.4    Kouznetsov, V.5    Torres, D.F.6
  • 25
    • 79958285680 scopus 로고    scopus 로고
    • Ligand-based discovery of novel trypanosomicidal drug-like compounds: in silico identification and experimental support
    • Castillo-Garit J.A., Vega M.C., Rolón M., Marrero-Ponce Y., Gómez-Barrio A., Escario J.A. et al. (2011) Ligand-based discovery of novel trypanosomicidal drug-like compounds: in silico identification and experimental support. Eur J Med Chem;46:3324-3330.
    • (2011) Eur J Med Chem , vol.46 , pp. 3324-3330
    • Castillo-Garit, J.A.1    Vega, M.C.2    Rolón, M.3    Marrero-Ponce, Y.4    Gómez-Barrio, A.5    Escario, J.A.6
  • 26
    • 27744600596 scopus 로고    scopus 로고
    • 3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification
    • Marrero-Ponce Y., Castillo-Garit J.A. (2005) 3D-chiral atom, atom-type, and total non-stochastic and stochastic molecular linear indices and their applications to central chirality codification. J Comput Aided Mol Des;19:369-383.
    • (2005) J Comput Aided Mol Des , vol.19 , pp. 369-383
    • Marrero-Ponce, Y.1    Castillo-Garit, J.A.2
  • 27
    • 51849146091 scopus 로고    scopus 로고
    • 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification
    • Marrero-Ponce Y., Castillo-Garit J.A., Castro E.A., Torrens F., Rotondo R. (2008) 3D-chiral (2.5) atom-based TOMOCOMD-CARDD descriptors: theory and QSAR applications to central chirality codification. J Math Chem;44:755-786.
    • (2008) J Math Chem , vol.44 , pp. 755-786
    • Marrero-Ponce, Y.1    Castillo-Garit, J.A.2    Castro, E.A.3    Torrens, F.4    Rotondo, R.5
  • 28
    • 32944473223 scopus 로고    scopus 로고
    • Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set
    • Castillo-Garit J.A., Marrero-Ponce Y., Torrens F. (2006) Atom-based 3D-chiral quadratic indices. Part 2: prediction of the corticosteroid-binding globulinbinding affinity of the 31 benchmark steroids data set. Bioorg Med Chem;14:2398-2408.
    • (2006) Bioorg Med Chem , vol.14 , pp. 2398-2408
    • Castillo-Garit, J.A.1    Marrero-Ponce, Y.2    Torrens, F.3
  • 31
    • 34347209077 scopus 로고    scopus 로고
    • Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification
    • Castillo-Garit J.A., Marrero-Ponce Y., Torrens F., Rotondo R. (2007) Atom-based stochastic and non-stochastic 3D-chiral bilinear indices and their applications to central chirality codification. J Mol Graph Model;26:32-47.
    • (2007) J Mol Graph Model , vol.26 , pp. 32-47
    • Castillo-Garit, J.A.1    Marrero-Ponce, Y.2    Torrens, F.3    Rotondo, R.4
  • 34
    • 0012019079 scopus 로고    scopus 로고
    • New 3D molecular descriptors: the WHIM theory and QSAR applications
    • Todeschini R., Gramatica P. (1998) New 3D molecular descriptors: the WHIM theory and QSAR applications. Perspect Drug Disc Des;9-11:355-380.
    • (1998) Perspect Drug Disc Des , vol.9-11 , pp. 355-380
    • Todeschini, R.1    Gramatica, P.2
  • 35
    • 0036589086 scopus 로고    scopus 로고
    • Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors
    • Consonni V., Todeschini R., Pavan M. (2002) Structure/response correlations and similarity/diversity analysis by GETAWAY descriptors. 1. Theory of the novel 3D molecular descriptors. J Chem Inf Comput Sci;42:682-692.
    • (2002) J Chem Inf Comput Sci , vol.42 , pp. 682-692
    • Consonni, V.1    Todeschini, R.2    Pavan, M.3
  • 37
    • 0033931867 scopus 로고    scopus 로고
    • Assessing the accuracy of prediction algorithms for classification: an overview
    • Baldi P., Brunak S., Chauvin Y., Andersen C.A., Nielsen H. (2000) Assessing the accuracy of prediction algorithms for classification: an overview. Bioinformatics;16:412-424.
    • (2000) Bioinformatics , vol.16 , pp. 412-424
    • Baldi, P.1    Brunak, S.2    Chauvin, Y.3    Andersen, C.A.4    Nielsen, H.5
  • 38
    • 0000582767 scopus 로고
    • Sobre uma cepa Trypanosoma cruzi virulenta para o camundongo branco
    • Silva L.H., Nussensweig V. (1953) Sobre uma cepa Trypanosoma cruzi virulenta para o camundongo branco. Folia Clin Biol;20:191-207.
    • (1953) Folia Clin Biol , vol.20 , pp. 191-207
    • Silva, L.H.1    Nussensweig, V.2
  • 40
    • 33745019130 scopus 로고    scopus 로고
    • Development of resazurin microtiter assay for drug sensibility testing of Trypanosoma cruzi epimastigotes
    • Rolón M., Vega C., Escario J., Gómez-Barrio A. (2006) Development of resazurin microtiter assay for drug sensibility testing of Trypanosoma cruzi epimastigotes. Parasitol Res;99:103-107.
    • (2006) Parasitol Res , vol.99 , pp. 103-107
    • Rolón, M.1    Vega, C.2    Escario, J.3    Gómez-Barrio, A.4
  • 41
    • 33746300777 scopus 로고    scopus 로고
    • Selective activity of polyene macrolides produced by genetically modified Streptomyces on Trypanosoma cruzi
    • Rolón M., Seco E.M., Vega C., Nogal J.J., Escario J.A., Gómez-Barrio A. et al. (2006) Selective activity of polyene macrolides produced by genetically modified Streptomyces on Trypanosoma cruzi. Int J Antimicrob Agents;28:104-109.
    • (2006) Int J Antimicrob Agents , vol.28 , pp. 104-109
    • Rolón, M.1    Seco, E.M.2    Vega, C.3    Nogal, J.J.4    Escario, J.A.5    Gómez-Barrio, A.6
  • 42
    • 0033730007 scopus 로고    scopus 로고
    • In silico studies for the rational discovery of anticonvulsant compounds
    • Estrada E., Peña A. (2000) In silico studies for the rational discovery of anticonvulsant compounds. Bioorg Med Chem;8:2755-2770.
    • (2000) Bioorg Med Chem , vol.8 , pp. 2755-2770
    • Estrada, E.1    Peña, A.2
  • 43
    • 0034038110 scopus 로고    scopus 로고
    • A novel approach for the virtual screening and rational design of anticancer compounds
    • Estrada E., Uriarte E., Montero A., Teijeira M., Santana L., De Clercq E. (2000) A novel approach for the virtual screening and rational design of anticancer compounds. J Med Chem;43:1975-1985.
    • (2000) J Med Chem , vol.43 , pp. 1975-1985
    • Estrada, E.1    Uriarte, E.2    Montero, A.3    Teijeira, M.4    Santana, L.5    De Clercq, E.6
  • 44
    • 19944434385 scopus 로고    scopus 로고
    • Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic
    • Marrero-Ponce Y., Castillo-Garit J.A., Olazabal E., Serrano H.S., Morales A., Castanedo N. et al. (2005) Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic. Bioorg Med Chem;13:1005-1020.
    • (2005) Bioorg Med Chem , vol.13 , pp. 1005-1020
    • Marrero-Ponce, Y.1    Castillo-Garit, J.A.2    Olazabal, E.3    Serrano, H.S.4    Morales, A.5    Castanedo, N.6
  • 45
    • 0000026923 scopus 로고    scopus 로고
    • Novel Strategies in the Search of Topological Indices
    • Devillers J., Balaban A.T., editors. Amsterdam: Gordon and Breach:
    • Estrada E. (1999) Novel Strategies in the Search of Topological Indices. In: Devillers J., Balaban A.T., editors. Topological Indices and Related Descriptors in QSAR and QSPR. Amsterdam: Gordon and Breach: p. 503-553.
    • (1999) Topological Indices and Related Descriptors in QSAR and QSPR , pp. 503-553
    • Estrada, E.1
  • 46
    • 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., 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


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