Aplicación de herramientas informáticas en el análisis químico-biológico de compuestos anticancerígenos y simulación del efecto dual en el modelo de coagulación tipo cascada

• Fabián Santana-Romo ^[1] ; Lorena Núñez-Villacís ^[2] ; Santiago Cadena-Carrera ^[2] ; María Daniela Garcés-Moncayo ^[2]
  1. [1] Escuela Politécnica del Ejército

     Escuela Politécnica del Ejército

     Sangolqui, Ecuador

     
  2. [2] Universidad Técnica de Ambato

     Universidad Técnica de Ambato

     Ambato, Ecuador

     
• Localización: RISTI: Revista Ibérica de Sistemas e Tecnologias de Informação, ISSN-e 1646-9895, Nº. Extra 63, 2023, págs. 103-119
• Idioma: español
• Títulos paralelos:
  • Application of computer tools in the chemical-biological analysis of anticancer compounds and simulation of the dual effect in the cascadetype coagulation model
• Enlaces
  • Texto completo (pdf)
• Resumen
  • español

    Six compounds with anticancer activity were selected for evaluation using computer tools that incorporate artificial intelligence to assess their potential as anticoagulant agents, specifically as inhibitors of coagulation factor FXa. For this reason, anticancer compounds were compared to the gold standard inhibitors of FXa, such as Apixaban and Rivaroxaban. Additionally, the evaluated drugs were compared to anticancer and anticoagulant compounds that are not FXa-dependent (false positives), such as Coumarin. They were also compared to Doxorubicin, an anticancer compound with no activity in the coagulation cascade (negative control). We found that all the drugs studied had the potential for dual activity, serving as both anticancer and anticoagulant agents. However, the drug with the highest affinity to inhibit FXa was Rivaroxaban. In conclusion, based on the insilico analysis, Rivaroxaban is the most suitable candidate for in vitro evaluations of FXa inhibition within the coagulation cascade. This has potential applications in the chemical, biological, and medical-pharmaceutical fields.

  • español

    Se seleccionaron seis compuestos con actividad anticancerígena para evaluar mediante herramientas informáticas que incorporan inteligencia artificial su potencial como agentes anticoagulantes, específicamente, como inhibidores del factor de coagulación FXa. Para ello, los compuestos anticancerígenos fueron comparados frente a dos inhibidores gold standard de FXa, Apixabán y Rivaroxabán. Adicionalmnete, los fármacos evaluados se evaluaron frente a compuestos anticancerígenos y anticoagulantes independientes de FXa (falsos positivos) como Cumarina y frente a Doxorubicina un compuesto anticancerígeno sin actividad en la cascada de coagulación (control negativo). Se encontró que todos los fármacos estudiados tendrían potencial actividad dual, es decir actividad anticancerígena y anticoagulante, sin embargo, el fármaco con mayor afinidad para inhibir el FXa fue Rivaroxabán. En conclusión, tras el análisis in silico Rivaroxabán es el mejor candidato para futuras evaluaciones en modelos in vitro de la inhibición de FXa dentro de la cascada de coagulación, lo cual tendría

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