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Selenium and Computational Studies.

Natália Ferreira de Sousa1, Luciana Scotti1, Eugene N Muratov1

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Summary
This summary is machine-generated.

Computational approaches significantly advance organoselenide research, aiding drug discovery. These methods reduce costs and accelerate the development of novel organoselenides with specific properties.

Keywords:
Ligand-basedcomputational studies.experimental validationorganic synthesisselenium compoundsstructure-based

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Area of Science:

  • Organoselenide chemistry
  • Computational chemistry
  • Medicinal chemistry

Background:

  • Organoselenides are organic compounds containing sulfur, selenium, or tellurium.
  • Selenium is an essential nutrient for human health.
  • Organic synthesis of organoselenides is crucial for developing potential drug candidates.

Purpose of the Study:

  • To evaluate computational approaches in organoselenide research.
  • To cover the period from 1999 to 2019.

Main Methods:

  • A literature review was conducted.
  • Searches were performed in the Web of Science database.

Main Results:

  • Most studies focused on structural elucidation and structure-property analysis.
  • Molecular docking and Quantitative Structure-Activity Relationship (QSAR) studies were also prevalent.

Conclusions:

  • Computational studies are widely used in organoselenide research.
  • These approaches reduce research costs and increase efficacy.
  • They facilitate the discovery of novel organoselenides with desired properties.