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

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Abstract

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 

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Acknowledgments

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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Authors and Affiliations

  1. Faculty of Sciences, Department of Physics, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Serbia

    Stevan Armaković, Jovan P. Šetrajčić & Igor J. Šetrajčić

  2. Faculty of Sciences, Department of Chemistry, Biochemistry and Environmental Protection, University of Novi Sad, Trg Dositeja Obradovića 3, 21000, Novi Sad, Vojvodina, Serbia

    Sanja J. Armaković

  3. Academy of Sciences and Arts of Republic of Srpska, Bana Lazarevića 1, 78000, Banja Luka, Republic of Srpska, Bosnia and Herzegovina

    Jovan P. Šetrajčić

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  1. Stevan Armaković
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Correspondence to Stevan Armaković.

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Armaković, S., Armaković, S.J., Šetrajčić, J.P. et al. Active components of frequently used β-blockers from the aspect of computational study. J Mol Model 18, 4491–4501 (2012). https://doi.org/10.1007/s00894-012-1457-5

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  • DOI: https://doi.org/10.1007/s00894-012-1457-5

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