Journal of Molecular Modeling

, Volume 18, Issue 9, pp 4491–4501 | Cite as

Active components of frequently used β-blockers from the aspect of computational study

  • Stevan Armaković
  • Sanja J. Armaković
  • Jovan P. Šetrajčić
  • Igor J. Šetrajčić
Original Paper


The aim of this study is to investigate the active components of representative drugs for blood pressure regulation by applying quantum mechanical computer codes and comparison of the same for the sake of obtaining knowledge about the properties associated with the electronic structure of given molecules. The study included three well-known, but not theoretically investigated enough, active components of β-blockers: acebutolol, metoprolol and atenolol. The results are in agreement with the experimental data and were used for initial assumptions concerning the degradation of these compounds.


Active components of frequently used β-blockers 


Aromaticity β-blockers NBO NMR parameters NPA Stability 



This work is done within the project of the Ministry of Education and Science of Republic of Serbia grant no. OI 171039.

We express our gratitude to our dear friend and colleague Igor Vragović for providing us computational resources with Gaussian 03.


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Copyright information

© Springer-Verlag 2012

Authors and Affiliations

  • Stevan Armaković
    • 1
  • Sanja J. Armaković
    • 2
  • Jovan P. Šetrajčić
    • 1
    • 3
  • Igor J. Šetrajčić
    • 1
  1. 1.Faculty of Sciences, Department of PhysicsUniversity of Novi SadNovi SadSerbia
  2. 2.Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental ProtectionUniversity of Novi SadNovi SadSerbia
  3. 3.Academy of Sciences and Arts of Republic of SrpskaBanja LukaBosnia and Herzegovina

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