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Structure–activity relationship of tacrine and its analogues in relation to inhibitory activity against Alzheimer’s disease

  • Ingrid Vieira
  • Lilian T. F. M. CamargoEmail author
  • Luciano Ribeiro
  • Allane C. C. Rodrigues
  • Ademir J. Camargo
Original Paper
Part of the following topical collections:
  1. VII Symposium on Electronic Structure and Molecular Dynamics – VII SeedMol

Abstract

Alzheimer’s disease is a widespread type of neurodegenerative dementia that mainly affects the elderly. Currently, this disease can only be treated palliatively. Existing drugs can only improve patients’ symptoms. The search for new drugs that can effectively treat this disease is an important field of research in medicinal chemistry. Here we report a structure–activity relationship study of tacrine and some of its analogues in relation to their inhibitory activities against Alzheimer’s disease. All of the molecular descriptors were calculated at the M062X/6–311++G(d,p) level of theory. Principal component analysis of the molecular descriptors showed that the compounds could be categorized into active and inactive compounds using just two descriptors: the HOMO and LUMO energies. These results should help us to explain the activities of tacrine derivatives and to model new tacrine analogues that are active against Alzheimer’s disease.

Graphical abstract

PCA score plot for tacrine and its analogues

Keywords

Alzheimer’s Tacrine DFT PCA 

Notes

Acknowledgements

The authors acknowledge the Fund for Research Support of the State of Goiás (FAPEG) and the High-Performance Computing Center at the Universidade Estadual de Goiás (UEG).

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Copyright information

© Springer-Verlag GmbH Germany, part of Springer Nature 2019

Authors and Affiliations

  1. 1.Instituto Federal de EducaçãoCiência e Tecnologia de GoiásAnápolisBrazil
  2. 2.Grupo de Química Teórica e Estrutural de Anápolis (QTEA), Câmpus de Ciências Exatas e TecnológicasUniversidade Estadual de GoiásAnápolisBrazil

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