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New bronchodilators selected by molecular topology

I Ríos-Santamarina1, R García-Domenech, J Gálvez

  • 1Unidad de Investigación de Diseño de Fármacos, Facultad de Farmacia, Universitat de Valencia, Burjassot, Spain.

Bioorganic & Medicinal Chemistry Letters
|January 1, 1999
PubMed
Summary

Molecular topology identified potent bronchodilator compounds. Several novel compounds, including 3-(1H-tetrazol-5yl)-9H-thioxanthene-9 -one-10,10-dioxide, demonstrated significant airway smooth muscle relaxation, exceeding theophylline's efficacy.

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Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Pharmacology

Background:

  • Bronchodilator medications are crucial for managing respiratory diseases.
  • Identifying novel compounds with improved efficacy and safety profiles remains a therapeutic challenge.

Purpose of the Study:

  • To explore the utility of molecular topology in discovering new bronchodilator agents.
  • To identify novel chemical entities exhibiting significant airway smooth muscle relaxant properties.

Main Methods:

  • Application of molecular topology principles for lead compound selection.
  • In vitro assessment of bronchodilator activity through smooth muscle relaxation assays.
  • Comparative analysis of identified compounds against a known bronchodilator, theophylline.

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Main Results:

  • Several compounds exhibited high bronchodilator activity at 0.1 mM: 3-(1H-tetrazol-5yl)-9H-thioxanthene-9 -one-10,10-dioxide (91%), anthrarobin (92%), and 9-oxo-9H-thioxantene-3-carboxylic-10,10-dioxide acid (85%).
  • Acenocoumarol (69%) and griseofulvin (74%) also displayed notable relaxation.
  • Theophylline showed 77% relaxation at 0.1 mM, with maximum efficacy (Emax) of 100% at 1 mM.

Conclusions:

  • Molecular topology is an effective strategy for identifying novel bronchodilator lead compounds.
  • The identified thioxanthene derivatives and other compounds show promising bronchodilator potential.
  • Further investigation into these compounds could lead to new therapeutic options for respiratory conditions.