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

被引：62

作者：

Armakovic, Stevan ^{[1
]}

Armakovic, Sanja J. ^{[2
]}

Setrajcic, Jovan P. ^{[1
,3
]}

Setrajcic, Igor J. ^{[1
]}

机构：

[1] Univ Novi Sad, Dept Phys, Fac Sci, Novi Sad 21000, Vojvodina, Serbia

[2] Univ Novi Sad, Dept Chem Biochem & Environm Protect, Fac Sci, Novi Sad 21000, Vojvodina, Serbia

[3] Acad Sci & Arts Republ Srpska, Banja Luka 78000, Republic Of Srp, Bosnia & Herceg

来源：

JOURNAL OF MOLECULAR MODELING | 2012年 / 18卷 / 09期

关键词：

Aromaticity; beta-blockers; NBO; NMR parameters; NPA; Stability; PHOTOCATALYTIC DEGRADATION; AB-INITIO; NMR; PHARMACEUTICALS; METOPROLOL; DRUGS; AROMATICITY; FATE; NICS;

D O I：

10.1007/s00894-012-1457-5

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

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 beta-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.

引用

页码：4491 / 4501

页数：11

共 40 条

[1] Photocatalytic degradation of metoprolol tartrate in suspensions of two TiO2-based photocatalysts with different surface area. Identification of intermediates and proposal of degradation pathways [J].

Abramovic, Biljana ;

Kler, Sanja ;

Sojic, Daniela ;

Lausevic, Mila ;

Radovic, Tanja ;

Vione, Davide .

JOURNAL OF HAZARDOUS MATERIALS, 2011, 198 :123-132

[2] Fate of β-blocker human pharmaceuticals in surface water: Comparison of measured and simulated concentrations in the Glatt Valley Watershed, Switzerland [J].

Alder, Alfredo C. ;

Schaffner, Christian ;

Majewsky, Marius ;

Klasmeier, Joerg ;

Fenner, Kathrin .

WATER RESEARCH, 2010, 44 (03) :936-948

[3] A computational NICS and 13C NMR characterization of BN-substituted 60C fullerenes [J].

Anafcheh, Maryam ;

Hadipour, Nasser L. .

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, 2011, 44 (02) :400-404

[4] Analysis of Electric Field Gradient Tensors at Quadrupolar Nuclei in Common Structural Motifs [J].

Autschbach, Jochen ;

Zheng, Shaohui ;

Schurko, Robert W. .

CONCEPTS IN MAGNETIC RESONANCE PART A, 2010, 36A (02) :84-126

[5] MacMolPlt: A graphical user interface for GAMESS [J].

Bode, BM ;

Gordon, MS .

JOURNAL OF MOLECULAR GRAPHICS & MODELLING, 1998, 16 (03) :133-+

[6] Relationship between ionization potential, polarizability, and softness: A case study of lithium and sodium metal clusters [J].

Chandrakumar, KRS ;

Ghanty, TK ;

Ghosh, SK .

JOURNAL OF PHYSICAL CHEMISTRY A, 2004, 108 (32) :6661-6666

[7] HSAB PRINCIPLE [J].

CHATTARAJ, PK ;

LEE, H ;

PARR, RG .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (05) :1855-1856

[8] Three-dimensional quantitative structure-activity relationships of cyclo-oxygenase-2 (COX-2) inhibitors: A comparative molecular field analysis [J].

Chavatte, P ;

Yous, S ;

Marot, C ;

Baurin, N ;

Lesieur, D .

JOURNAL OF MEDICINAL CHEMISTRY, 2001, 44 (20) :3223-3230

[9] 13C NMR patterns of C36H2x fullerene hydrides [J].

Corminboeuf, C ;

Fowler, PW ;

Heine, T .

CHEMICAL PHYSICS LETTERS, 2002, 361 (5-6) :405-410

[10] Induced magnetic fields in aromatic [n]-annulenes -: interpretation of NICS tensor components [J].

Corminboeuf, C ;

Heine, T ;

Seifert, G ;

Schleyer, PV ;

Weber, J .

PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2004, 6 (02) :273-276

← 1 2 3 4 →