Active components of frequently used β-blockers from the aspect of computational study.
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.
Faculty of Sciences, Department of Physics, University of Novi Sad, Trg Dositeja Obradovića 4, 21000, Novi Sad, Vojvodina, Serbia. stevan.armakovic@df.uns.ac.rs
Stevan
S
Armaković
Sanja J
SJ
Armaković
Jovan P
JP
Setrajčić
Igor J
IJ
Setrajčić
D000070:Acebutolol / Q000737:chemistry / Q000494:pharmacology; D000319:Adrenergic beta-Antagonists / Q000737:chemistry* / Q000494:pharmacology*; D001262:Atenolol / Q000737:chemistry / Q000494:pharmacology; D003198:Computer Simulation; D006244:Hardness; D006801:Humans; D006841:Hydrocarbons, Aromatic / Q000737:chemistry; D009682:Magnetic Resonance Spectroscopy; D008790:Metoprolol / Q000737:chemistry / Q000494:pharmacology; D008958:Models, Molecular; D008968:Molecular Conformation; D055672:Static Electricity
D000319:Adrenergic beta-Antagonists; D006841:Hydrocarbons, Aromatic; D001262:Atenolol; D000070:Acebutolol; D008790:Metoprolol