Relational design of Alzheimer's disease drugs: QSAR and molecular docking studies

Authors

  • Alberto Bencomo-Martínez Centro de Neurociencias de Cuba, La Habana, Cuba
  • Yoanna María Álvarez-Ginarte Laboratorio de Química Computacional y Teórica, Universidad de la Habana, La Habana, Cuba
  • Ayron Thomas Sánchez-Tamayo Centro de Matemática Computacional, Universidad de las Ciencias Informáticas, La Habana, Cuba
  • Marquiza Sablón-Carrazana Centro de Neurociencias de Cuba, La Habana, Cuba
  • Chryslaine Rodríguez-Tanty Centro de Neurociencias de Cuba, La Habana, Cuba

Keywords:

Alzheimer's disease; acetylcholinesterase; β-amyloid peptide; QSAR; molecular docking.

Abstract

La enfermedad de Alzheimer (EA) es un trastorno neurológico caracterizado por la pérdida progresiva de la memoria, debido a procesos bioquímicos de origen multifactorial. Esto conduce a la disrupción de la sinapsis neuronal, y como consecuencia, a la demencia. En el presente trabajo se realizaron estudios de relación estructura-actividad y de acoplamiento molecular para dos series de compuestos con actividad biológica in vitro frente a dos blancos terapéuticos para la EA: con efecto antiagregante del péptido β-amiloide y con actividad inhibidora de la enzima acetilcolinesterasa. Se obtuvo un modelo significativo y predictivo de dependencia de la actividad inhibitoria al 50 % (IC50) para cada serie. Los resultados de acoplamiento molecular predicen un posible modo de interacción de los compuestos con cada blanco terapéutico estudiado.

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Published

2022-09-05

How to Cite

Bencomo-Martínez, A. ., Álvarez-Ginarte, Y. M. ., Sánchez-Tamayo, A. T. ., Sablón-Carrazana, M. ., & Rodríguez-Tanty, C. . (2022). Relational design of Alzheimer’s disease drugs: QSAR and molecular docking studies. Revista Cubana De Química, 34(3), 369–402. Retrieved from https://cubanaquimica.uo.edu.cu/index.php/cq/article/view/5265

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