Faculty of Sciences, Department of Physics, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Serbia.
J Mol Model. 2012 Sep;18(9):4491-501. doi: 10.1007/s00894-012-1457-5. Epub 2012 May 29.
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.
本研究旨在通过应用量子力学计算机代码和相同的比较，研究具有代表性的降压药物的活性成分，以获得与给定分子电子结构相关的性质的知识。该研究包括三种众所周知但理论研究不足的β受体阻滞剂的活性成分：醋丁洛尔、美托洛尔和阿替洛尔。研究结果与实验数据一致，并用于这些化合物降解的初步假设。
