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Computational Modeling of DYRK1A Inhibitors as Potential Anti-Alzheimer Agents

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Computational Modeling of Drugs Against Alzheimer’s Disease

Part of the book series: Neuromethods ((NM,volume 203))

Abstract

Dual-specificity tyrosine phosphorylation-regulated kinase 1A (DYRK1A) is a promising target for the treatment of different neurodegenerative diseases, especially Alzheimer’s disease (AD). In this chapter, different ligand-based and structure-based computational approaches were explored to develop a workflow for the selection of potential candidates as inhibitors of DYRK1A. The NuBBE database—comprising different compounds from the Brazilian biodiversity landscape—was screened with the designed workflow allowing to search for potential inhibitors. Five different compounds from this database were identified as candidates, and one of them presented not only a good interaction profile with the ATP binding site of DYRK1A but also a great synthesizable accessibility score and an optimal predicted toxicological profile. These results show the capability of the developed in silico workflow to screen large databases to find hit compounds from natural sources, therefore representing a good starting point for future further studies.

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Author information

Authors and Affiliations

  1. ProtoQSAR SL, Centro Europeo de Empresas Innovadoras, Parque Tecnológico de Valencia, Valencia, Spain

    Eva Serrano-Candelas, Laureano E. Carpio & Rafael Gozalbes

  2. Moldrug AI Systems SL, Valencia, Spain

    Rafael Gozalbes

Authors
  1. Eva Serrano-Candelas
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  2. Laureano E. Carpio
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  3. Rafael Gozalbes
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Corresponding author

Correspondence to Rafael Gozalbes .

Editor information

Editors and Affiliations

  1. Department of Pharmaceutical Technology, Jadavpur University, Kolkata, West Bengal, India

    Kunal Roy

1 Electronic Supplementary Material

Table S1

PDB codes retrieved from Protein Data Bank. The structures selected for redocking experiments were marked (DOCX 19 kb)

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Serrano-Candelas, E., Carpio, L.E., Gozalbes, R. (2023). Computational Modeling of DYRK1A Inhibitors as Potential Anti-Alzheimer Agents. In: Roy, K. (eds) Computational Modeling of Drugs Against Alzheimer’s Disease. Neuromethods, vol 203. Humana, New York, NY. https://doi.org/10.1007/978-1-0716-3311-3_10

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  • DOI: https://doi.org/10.1007/978-1-0716-3311-3_10

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  • Publisher Name: Humana, New York, NY

  • Print ISBN: 978-1-0716-3310-6

  • Online ISBN: 978-1-0716-3311-3

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