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Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening.

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Affiliations

  • 1. Centro de Estudio de Química Aplicada, Facultad de Química-Farmacia, Universidad Central "Marta Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba; Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatic Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central "Marta Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba; Departament de Bioquímica i Biologia Molecular, Universitat de València, E-46100, Burjassot, Spain; Institut Universitari de Ciència Molecular, Universitat de València, Edifici d'Instituts de Paterna, P.O. Box 22085, E-46071, València, Spain.
      Authors
    • Castillo-Garit JA 1
    (1 author)
  • 2. Centro de Estudio de Química Aplicada, Facultad de Química-Farmacia, Universidad Central "Marta Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba.
      Authors
    • del Toro-Cortés O 2
    (1 author)
  • 3. Centro para el Desarrollo de la Investigacion Cientifica (CEDIC) and Fundación Moisés Bertoni/Laboratorios Díaz Gill, Pai Perez 265 casi Mariscal Estigarribia, Asuncion, Paraguay.
      Authors
    • Vega MC 3
    • Rolón M 3
    • Rojas de Arias A 3
    (3 authors)
  • 4. Unit of Computer-Aided Molecular "Biosilico" Discovery and Bioinformatic Research (CAMD-BIR Unit), Faculty of Chemistry-Pharmacy, Universidad Central "Marta Abreu" de Las Villas, Santa Clara, 54830, Villa Clara, Cuba; Departament de Bioquímica i Biologia Molecular, Universitat de València, E-46100, Burjassot, Spain; Centro de Información y Gestión Tecnológica, Ministerio de Ciencia Tecnología y Medio Ambiente (CITMA), 65100, Ciego de Ávila, Cuba.
      Authors
    • Casañola-Martin GM 4
    (1 author)
  • 5. Departamento de Parasitología, Facultad de Farmacia, UCM, Pza. Ramón y Cajal s/n, 28040, Madrid, Spain.
      Authors
    • Escario JA 5
    • Gómez-Barrio A 5
    (2 authors)
    • Show all (8)

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European Journal of Medicinal Chemistry, 30 Mar 2015, 96:238-244
https://doi.org/10.1016/j.ejmech.2015.03.063 PMID: 25884114 

Abstract 

Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in this report to perform a quantitative structure-activity relationship study to identify new trypanosomicidal compounds. A data set of 440 organic chemicals, 143 with antitrypanosomal activity and 297 having other clinical uses, is used to develop the theoretical models. Two discriminant models, computed using bond-based bilinear indices, are developed and both show accuracies higher than 86% for training and test sets. The stochastic model correctly indentifies nine out of eleven compounds of a set of organic chemicals obtained from our synthetic collaborators. The in vitro antitrypanosomal activity of this set against epimastigote forms of Trypanosoma cruzi is assayed. Both models show a good agreement between theoretical predictions and experimental results. Three compounds showed IC50 values for epimastigote elimination (AE) lower than 50 μM, while for the benznidazole the IC50 = 54.7 μM which was used as reference compound. The value of IC50 for cytotoxicity of these compounds is at least 5 times greater than their value of IC50 for AE. Finally, we can say that, the present algorithm constitutes a step forward in the search for efficient ways of discovering new antitrypanosomal compounds.

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Read article at publisher's site: https://doi.org/10.1016/j.ejmech.2015.03.063

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Spanish Minister de Ciencia e Innovación (1)